REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fgl_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQPFAWQVAS LADRYEESFD IGAAVEPHQL NGRQGKVLKH HYNSIVAENA DATA SEQUENCE MKPISLQPEE GVFTWDGADA IVEFARKNNM NLRFHTLVWH NQVPDWFFLD DATA SEQUENCE EEGNPMVEET NEAKRQANKE LLLERLETHI KTVVERYKDD VTAWDVVNEV DATA SEQUENCE VDDGTPNERG LRESVWYQIT GDEYIRVAFE TARKYAGEDA KLFINDYNTE DATA SEQUENCE VTPKRDHLYN LVQDLLADGV PIDGVGHQAH IQIDWPTIDE IRTSMEMFAG DATA SEQUENCE LGLDNQVTEL DVSLYGWPPR PAFPTYDAIP QERFQAQADR YNQLFELYEE DATA SEQUENCE LDADLSSVTF WGIADNHTWL DDRAREYNDG VGKDAPFVFD PNYRVKPAFW DATA SEQUENCE RIID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.047 176.094 -0.079 0.000 1.182 1 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 1 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 2 Q N 5.453 125.204 119.800 -0.082 0.000 2.340 2 Q HA 0.501 4.843 4.340 0.004 0.000 0.249 2 Q C -2.247 173.629 176.000 -0.207 0.000 0.957 2 Q CA -1.529 54.246 55.803 -0.048 0.000 0.882 2 Q CB 1.831 30.567 28.738 -0.004 0.000 1.235 2 Q HN 0.774 nan 8.270 nan 0.000 0.439 3 P HA 0.065 nan 4.420 nan 0.000 0.271 3 P C -0.476 176.536 177.300 -0.479 0.000 1.244 3 P CA -0.054 62.864 63.100 -0.303 0.000 0.793 3 P CB 0.453 32.102 31.700 -0.085 0.000 0.984 4 F N -0.463 119.199 119.950 -0.481 0.000 2.444 4 F HA 0.210 4.739 4.527 0.003 0.000 0.331 4 F C 2.099 177.327 175.800 -0.954 0.000 1.167 4 F CA -0.404 57.040 58.000 -0.926 0.000 1.262 4 F CB 0.223 38.218 39.000 -1.675 0.000 1.196 4 F HN 0.339 nan 8.300 nan 0.000 0.583 5 A N 2.259 124.621 122.820 -0.762 0.000 1.940 5 A HA -0.216 4.106 4.320 0.004 0.000 0.219 5 A C 1.648 179.041 177.584 -0.319 0.000 1.176 5 A CA 1.730 53.403 52.037 -0.607 0.000 0.631 5 A CB -1.220 17.154 19.000 -1.043 0.000 0.814 5 A HN 0.980 nan 8.150 nan 0.000 0.446 6 W N -0.602 120.550 121.300 -0.246 0.000 2.961 6 W HA 0.192 4.854 4.660 0.004 0.000 0.240 6 W C 1.254 177.435 176.519 -0.564 0.000 1.305 6 W CA 0.692 57.680 57.345 -0.595 0.000 1.465 6 W CB -0.420 28.755 29.460 -0.476 0.000 1.135 6 W HN 0.352 nan 8.180 nan 0.000 0.688 7 Q N 0.958 120.580 119.800 -0.296 0.000 2.319 7 Q HA 0.106 4.448 4.340 0.004 0.000 0.209 7 Q C 0.745 176.753 176.000 0.015 0.000 0.884 7 Q CA 0.137 55.890 55.803 -0.083 0.000 0.938 7 Q CB 0.578 29.283 28.738 -0.056 0.000 1.098 7 Q HN 0.304 nan 8.270 nan 0.000 0.517 8 V N -2.972 116.956 119.914 0.022 0.000 3.193 8 V HA 0.793 4.915 4.120 0.004 0.000 0.320 8 V C 0.028 176.347 176.094 0.376 0.000 1.112 8 V CA -1.323 61.081 62.300 0.175 0.000 1.026 8 V CB 1.077 32.835 31.823 -0.109 0.000 1.128 8 V HN 0.037 nan 8.190 nan 0.000 0.452 9 A N 1.432 124.516 122.820 0.439 0.000 2.546 9 A HA 0.386 4.708 4.320 0.004 0.000 0.243 9 A C 0.759 178.574 177.584 0.384 0.000 1.063 9 A CA 0.804 53.051 52.037 0.351 0.000 0.757 9 A CB -0.321 18.853 19.000 0.290 0.000 0.991 9 A HN 1.572 nan 8.150 nan 0.000 0.503 10 S N 2.246 117.969 115.700 0.039 0.000 2.525 10 S HA 0.149 4.621 4.470 0.004 0.000 0.285 10 S C 1.264 175.980 174.600 0.194 0.000 1.283 10 S CA -0.421 57.723 58.200 -0.093 0.000 1.072 10 S CB -0.321 62.663 63.200 -0.360 0.000 0.867 10 S HN 0.551 nan 8.310 nan 0.000 0.492 11 L N 5.155 126.648 121.223 0.449 0.000 2.017 11 L HA -0.096 4.246 4.340 0.004 0.000 0.208 11 L C 2.891 179.913 176.870 0.254 0.000 1.073 11 L CA 1.591 56.610 54.840 0.298 0.000 0.745 11 L CB -0.940 41.251 42.059 0.220 0.000 0.894 11 L HN 0.867 nan 8.230 nan 0.000 0.432 12 A N -0.008 122.913 122.820 0.168 0.000 1.908 12 A HA -0.262 4.061 4.320 0.004 0.000 0.218 12 A C 1.927 179.568 177.584 0.095 0.000 1.181 12 A CA 2.212 54.338 52.037 0.149 0.000 0.627 12 A CB -0.565 18.494 19.000 0.099 0.000 0.818 12 A HN 0.390 nan 8.150 nan 0.000 0.445 13 D N -0.903 119.514 120.400 0.029 0.000 2.117 13 D HA -0.129 4.513 4.640 0.004 0.000 0.198 13 D C 2.077 178.349 176.300 -0.047 0.000 0.982 13 D CA 1.524 55.517 54.000 -0.012 0.000 0.828 13 D CB -0.368 40.409 40.800 -0.038 0.000 0.967 13 D HN 0.406 nan 8.370 nan 0.000 0.464 14 R N 0.101 120.553 120.500 -0.079 0.000 2.127 14 R HA -0.163 4.179 4.340 0.004 0.000 0.238 14 R C 0.973 176.994 176.300 -0.466 0.000 1.134 14 R CA 1.347 57.284 56.100 -0.272 0.000 0.975 14 R CB -0.586 29.499 30.300 -0.359 0.000 0.865 14 R HN 0.259 nan 8.270 nan 0.000 0.447 15 Y N 0.501 120.772 120.300 -0.048 0.000 2.636 15 Y HA 0.199 4.751 4.550 0.004 0.000 0.260 15 Y C 1.146 176.925 175.900 -0.202 0.000 1.177 15 Y CA -0.037 57.958 58.100 -0.175 0.000 1.209 15 Y CB 0.142 38.484 38.460 -0.196 0.000 1.166 15 Y HN 0.327 nan 8.280 nan 0.000 0.531 16 E N 0.016 120.210 120.200 -0.010 0.000 2.267 16 E HA -0.204 4.148 4.350 0.004 0.000 0.197 16 E C 0.759 177.341 176.600 -0.029 0.000 0.998 16 E CA 1.459 57.857 56.400 -0.003 0.000 0.830 16 E CB 0.020 29.720 29.700 0.000 0.000 0.751 16 E HN 0.349 nan 8.360 nan 0.000 0.491 17 E N 0.277 120.439 120.200 -0.062 0.000 2.474 17 E HA 0.093 4.445 4.350 0.004 0.000 0.194 17 E C 1.242 177.798 176.600 -0.075 0.000 1.041 17 E CA 0.268 56.638 56.400 -0.050 0.000 0.874 17 E CB 0.771 30.445 29.700 -0.043 0.000 0.914 17 E HN 0.244 nan 8.360 nan 0.000 0.498 18 S N -0.265 115.317 115.700 -0.197 0.000 2.691 18 S HA 0.241 4.714 4.470 0.004 0.000 0.241 18 S C 0.117 174.573 174.600 -0.241 0.000 1.077 18 S CA 0.104 58.112 58.200 -0.321 0.000 0.900 18 S CB 0.500 63.287 63.200 -0.689 0.000 0.805 18 S HN 0.246 nan 8.310 nan 0.000 0.529 19 F N -0.089 119.935 119.950 0.123 0.000 2.842 19 F HA 0.521 5.050 4.527 0.004 0.000 0.319 19 F C -1.751 174.102 175.800 0.088 0.000 1.159 19 F CA -1.798 56.241 58.000 0.066 0.000 0.902 19 F CB -0.077 38.914 39.000 -0.013 0.000 1.311 19 F HN -0.260 nan 8.300 nan 0.000 0.453 20 D N 1.516 122.123 120.400 0.346 0.000 2.371 20 D HA 0.393 5.035 4.640 0.004 0.000 0.242 20 D C -0.235 176.272 176.300 0.345 0.000 1.218 20 D CA 0.279 54.440 54.000 0.268 0.000 0.945 20 D CB 0.966 41.869 40.800 0.173 0.000 1.137 20 D HN 0.367 nan 8.370 nan 0.000 0.464 21 I N 0.947 121.711 120.570 0.323 0.000 2.439 21 I HA 0.385 4.557 4.170 0.004 0.000 0.283 21 I C 0.679 177.083 176.117 0.479 0.000 1.023 21 I CA -0.348 61.188 61.300 0.392 0.000 1.100 21 I CB 0.883 39.109 38.000 0.376 0.000 1.238 21 I HN 0.263 nan 8.210 nan 0.000 0.445 22 G N 4.143 113.205 108.800 0.437 0.000 2.685 22 G HA2 0.895 4.857 3.960 0.004 0.000 0.298 22 G HA3 0.895 4.857 3.960 0.004 0.000 0.298 22 G C -1.512 173.568 174.900 0.300 0.000 1.277 22 G CA -0.653 44.663 45.100 0.359 0.000 0.986 22 G HN 0.712 nan 8.290 nan 0.000 0.487 23 A N -1.138 121.647 122.820 -0.058 0.000 2.549 23 A HA 0.851 5.174 4.320 0.004 0.000 0.297 23 A C -0.210 177.207 177.584 -0.278 0.000 1.061 23 A CA -0.006 51.883 52.037 -0.248 0.000 0.690 23 A CB 1.370 19.875 19.000 -0.824 0.000 1.287 23 A HN 2.037 nan 8.150 nan 0.000 0.402 24 A N 0.767 123.384 122.820 -0.338 0.000 2.331 24 A HA 0.692 5.014 4.320 0.004 0.000 0.283 24 A C 0.269 177.545 177.584 -0.513 0.000 1.142 24 A CA 0.229 51.924 52.037 -0.569 0.000 0.812 24 A CB 0.064 18.331 19.000 -1.221 0.000 1.074 24 A HN 2.273 nan 8.150 nan 0.000 0.497 25 V N -0.630 119.005 119.914 -0.465 0.000 3.130 25 V HA 0.787 4.909 4.120 0.004 0.000 0.310 25 V C -0.734 175.122 176.094 -0.397 0.000 1.158 25 V CA -0.956 61.082 62.300 -0.437 0.000 1.029 25 V CB 2.011 33.571 31.823 -0.438 0.000 1.057 25 V HN 0.808 nan 8.190 nan 0.000 0.436 26 E N 1.644 121.567 120.200 -0.462 0.000 2.227 26 E HA 0.462 4.814 4.350 0.004 0.000 0.268 26 E C -2.241 174.094 176.600 -0.442 0.000 0.907 26 E CA -1.961 54.190 56.400 -0.415 0.000 0.786 26 E CB 2.332 31.716 29.700 -0.527 0.000 1.191 26 E HN 0.504 nan 8.360 nan 0.000 0.411 27 P HA -0.191 nan 4.420 nan 0.000 0.217 27 P C 0.790 177.980 177.300 -0.184 0.000 1.151 27 P CA 1.621 64.613 63.100 -0.179 0.000 0.849 27 P CB -0.001 31.669 31.700 -0.050 0.000 0.787 28 H N -1.782 117.213 119.070 -0.125 0.000 2.556 28 H HA 0.121 4.679 4.556 0.004 0.000 0.268 28 H C 0.904 176.136 175.328 -0.160 0.000 0.996 28 H CA 0.432 56.411 56.048 -0.116 0.000 1.157 28 H CB -1.052 28.662 29.762 -0.079 0.000 1.355 28 H HN 0.211 nan 8.280 nan 0.000 0.597 29 Q N 0.653 120.156 119.800 -0.495 0.000 2.175 29 Q HA 0.267 4.609 4.340 0.004 0.000 0.225 29 Q C 0.524 176.277 176.000 -0.412 0.000 0.837 29 Q CA -0.131 55.431 55.803 -0.402 0.000 1.032 29 Q CB 0.634 29.049 28.738 -0.538 0.000 1.137 29 Q HN 0.519 nan 8.270 nan 0.000 0.483 30 L N 0.859 121.841 121.223 -0.402 0.000 2.611 30 L HA 0.137 4.479 4.340 0.004 0.000 0.229 30 L C 0.183 176.905 176.870 -0.248 0.000 1.137 30 L CA -0.022 54.482 54.840 -0.559 0.000 0.901 30 L CB -0.459 41.269 42.059 -0.552 0.000 1.098 30 L HN 0.328 nan 8.230 nan 0.000 0.456 31 N N -1.527 117.074 118.700 -0.165 0.000 3.343 31 N HA 0.674 5.416 4.740 0.004 0.000 0.330 31 N C 0.380 175.807 175.510 -0.139 0.000 1.560 31 N CA 0.090 53.084 53.050 -0.093 0.000 0.752 31 N CB 0.382 38.834 38.487 -0.058 0.000 1.863 31 N HN -0.073 nan 8.380 nan 0.000 0.636 32 G N -0.080 108.633 108.800 -0.145 0.000 2.578 32 G HA2 -0.351 3.611 3.960 0.004 0.000 0.275 32 G HA3 -0.351 3.611 3.960 0.004 0.000 0.275 32 G C 0.489 175.204 174.900 -0.308 0.000 1.271 32 G CA 0.638 45.618 45.100 -0.198 0.000 0.941 32 G HN 0.779 nan 8.290 nan 0.000 0.564 33 R N -0.204 120.062 120.500 -0.390 0.000 2.096 33 R HA -0.069 4.273 4.340 0.004 0.000 0.235 33 R C 2.951 178.902 176.300 -0.581 0.000 1.127 33 R CA 2.123 57.859 56.100 -0.606 0.000 0.968 33 R CB -0.300 29.593 30.300 -0.680 0.000 0.861 33 R HN 0.691 nan 8.270 nan 0.000 0.440 34 Q N -0.661 118.857 119.800 -0.470 0.000 2.084 34 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 34 Q C 2.254 178.121 176.000 -0.222 0.000 0.978 34 Q CA 1.443 57.049 55.803 -0.327 0.000 0.844 34 Q CB -0.196 28.415 28.738 -0.213 0.000 0.898 34 Q HN 0.493 nan 8.270 nan 0.000 0.426 35 G N 1.323 110.001 108.800 -0.203 0.000 2.418 35 G HA2 -0.301 3.661 3.960 0.004 0.000 0.217 35 G HA3 -0.301 3.661 3.960 0.004 0.000 0.217 35 G C 1.329 176.227 174.900 -0.003 0.000 1.158 35 G CA 0.913 45.969 45.100 -0.073 0.000 0.771 35 G HN 0.204 nan 8.290 nan 0.000 0.545 36 K N -0.060 120.254 120.400 -0.144 0.000 2.032 36 K HA -0.085 4.237 4.320 0.004 0.000 0.209 36 K C 2.600 179.193 176.600 -0.011 0.000 1.048 36 K CA 1.512 57.694 56.287 -0.174 0.000 0.927 36 K CB -0.318 31.893 32.500 -0.481 0.000 0.712 36 K HN 0.181 nan 8.250 nan 0.000 0.441 37 V N 1.717 121.639 119.914 0.013 0.000 2.343 37 V HA -0.263 3.859 4.120 0.004 0.000 0.247 37 V C 2.319 178.605 176.094 0.320 0.000 1.051 37 V CA 1.612 64.010 62.300 0.163 0.000 1.036 37 V CB -0.370 31.478 31.823 0.042 0.000 0.654 37 V HN 0.328 nan 8.190 nan 0.000 0.451 38 L N -0.468 120.909 121.223 0.257 0.000 2.017 38 L HA -0.229 4.113 4.340 0.004 0.000 0.208 38 L C 2.609 179.724 176.870 0.409 0.000 1.073 38 L CA 1.903 56.974 54.840 0.384 0.000 0.745 38 L CB -0.604 41.582 42.059 0.212 0.000 0.894 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 K N -1.259 119.307 120.400 0.277 0.000 2.097 39 K HA -0.228 4.094 4.320 0.004 0.000 0.206 39 K C 2.102 178.784 176.600 0.136 0.000 1.049 39 K CA 1.416 57.800 56.287 0.162 0.000 0.933 39 K CB -0.260 32.285 32.500 0.076 0.000 0.717 39 K HN 0.273 nan 8.250 nan 0.000 0.442 40 H N -0.186 118.904 119.070 0.033 0.000 2.395 40 H HA -0.022 4.537 4.556 0.004 0.000 0.299 40 H C 1.648 176.857 175.328 -0.198 0.000 1.070 40 H CA 1.558 57.542 56.048 -0.107 0.000 1.356 40 H CB 0.318 29.971 29.762 -0.181 0.000 1.401 40 H HN 0.226 nan 8.280 nan 0.000 0.524 41 H N -1.909 117.188 119.070 0.044 0.000 2.681 41 H HA 0.105 4.664 4.556 0.004 0.000 0.268 41 H C -0.333 174.825 175.328 -0.283 0.000 0.967 41 H CA 0.213 56.148 56.048 -0.188 0.000 1.233 41 H CB 0.521 30.084 29.762 -0.331 0.000 1.445 41 H HN 0.250 nan 8.280 nan 0.000 0.494 42 Y N 1.513 121.966 120.300 0.254 0.000 2.446 42 Y HA 0.173 4.725 4.550 0.004 0.000 0.338 42 Y C 0.756 176.744 175.900 0.146 0.000 1.055 42 Y CA -1.113 57.118 58.100 0.218 0.000 1.101 42 Y CB 0.902 39.490 38.460 0.213 0.000 1.221 42 Y HN 0.052 nan 8.280 nan 0.000 0.460 43 N N -0.601 118.270 118.700 0.285 0.000 2.282 43 N HA 0.272 5.014 4.740 0.004 0.000 0.240 43 N C -0.790 174.816 175.510 0.161 0.000 1.182 43 N CA -0.267 52.889 53.050 0.176 0.000 0.874 43 N CB 1.233 39.797 38.487 0.129 0.000 1.126 43 N HN 0.337 nan 8.380 nan 0.000 0.516 44 S N -0.059 115.762 115.700 0.202 0.000 2.543 44 S HA 0.711 5.183 4.470 0.004 0.000 0.274 44 S C -1.625 173.038 174.600 0.103 0.000 1.149 44 S CA -0.947 57.330 58.200 0.128 0.000 0.866 44 S CB 0.517 63.782 63.200 0.109 0.000 1.111 44 S HN 0.351 nan 8.310 nan 0.000 0.457 45 I N 0.436 121.025 120.570 0.031 0.000 3.191 45 I HA 0.977 5.149 4.170 0.004 0.000 0.313 45 I C -1.361 174.706 176.117 -0.083 0.000 1.193 45 I CA -1.093 60.182 61.300 -0.042 0.000 0.968 45 I CB 1.860 39.837 38.000 -0.038 0.000 1.262 45 I HN 0.532 nan 8.210 nan 0.000 0.456 46 V N 1.645 121.471 119.914 -0.146 0.000 3.087 46 V HA 0.842 4.964 4.120 0.004 0.000 0.306 46 V C -0.697 175.256 176.094 -0.235 0.000 1.187 46 V CA -0.245 61.959 62.300 -0.161 0.000 0.999 46 V CB 2.126 33.885 31.823 -0.107 0.000 1.049 46 V HN 1.200 nan 8.190 nan 0.000 0.431 47 A N 2.950 125.642 122.820 -0.214 0.000 2.362 47 A HA 0.437 4.759 4.320 0.004 0.000 0.276 47 A C 0.841 178.292 177.584 -0.222 0.000 1.153 47 A CA 0.432 52.337 52.037 -0.220 0.000 0.813 47 A CB 0.533 19.421 19.000 -0.186 0.000 1.081 47 A HN 1.056 nan 8.150 nan 0.000 0.507 48 E N 1.939 121.931 120.200 -0.346 0.000 2.150 48 E HA -0.147 4.205 4.350 0.004 0.000 0.193 48 E C 0.552 177.156 176.600 0.005 0.000 0.985 48 E CA 1.481 57.618 56.400 -0.437 0.000 0.814 48 E CB 0.113 29.509 29.700 -0.506 0.000 0.752 48 E HN 0.801 nan 8.360 nan 0.000 0.466 49 N N -1.621 117.087 118.700 0.013 0.000 2.072 49 N HA 0.076 4.818 4.740 0.004 0.000 0.246 49 N C 1.236 176.787 175.510 0.068 0.000 1.215 49 N CA 0.670 53.781 53.050 0.101 0.000 0.799 49 N CB -0.083 38.475 38.487 0.119 0.000 1.407 49 N HN 0.060 nan 8.380 nan 0.000 0.489 50 A N 0.962 123.792 122.820 0.017 0.000 2.139 50 A HA -0.036 4.286 4.320 0.004 0.000 0.221 50 A C 1.687 179.294 177.584 0.038 0.000 1.159 50 A CA 1.254 53.308 52.037 0.028 0.000 0.662 50 A CB -0.431 18.570 19.000 0.002 0.000 0.796 50 A HN 0.236 nan 8.150 nan 0.000 0.463 51 M N -1.084 118.494 119.600 -0.036 0.000 2.484 51 M HA 0.151 4.633 4.480 0.004 0.000 0.307 51 M C -0.250 176.021 176.300 -0.048 0.000 1.149 51 M CA -0.006 55.233 55.300 -0.101 0.000 0.972 51 M CB 0.521 32.806 32.600 -0.525 0.000 1.400 51 M HN 0.109 nan 8.290 nan 0.000 0.508 52 K N 0.545 120.983 120.400 0.062 0.000 2.126 52 K HA 0.213 4.535 4.320 0.004 0.000 0.257 52 K C -1.815 174.937 176.600 0.254 0.000 1.007 52 K CA -1.638 54.728 56.287 0.132 0.000 0.928 52 K CB 0.589 33.202 32.500 0.187 0.000 1.013 52 K HN -0.236 nan 8.250 nan 0.000 0.473 53 P HA -0.266 nan 4.420 nan 0.000 0.218 53 P C 1.136 178.607 177.300 0.285 0.000 1.165 53 P CA 1.387 64.678 63.100 0.320 0.000 0.922 53 P CB 0.089 31.882 31.700 0.154 0.000 0.794 54 I N -1.451 119.245 120.570 0.210 0.000 2.567 54 I HA -0.182 3.990 4.170 0.004 0.000 0.257 54 I C 1.254 177.458 176.117 0.144 0.000 1.184 54 I CA 1.342 62.742 61.300 0.166 0.000 1.451 54 I CB 0.013 38.090 38.000 0.127 0.000 1.089 54 I HN -0.097 nan 8.210 nan 0.000 0.441 55 S N 0.125 115.920 115.700 0.159 0.000 2.528 55 S HA 0.158 4.630 4.470 0.004 0.000 0.219 55 S C 1.559 176.218 174.600 0.099 0.000 0.985 55 S CA 0.401 58.674 58.200 0.121 0.000 0.914 55 S CB 0.238 63.513 63.200 0.125 0.000 0.776 55 S HN 0.407 nan 8.310 nan 0.000 0.526 56 L N -0.241 121.067 121.223 0.143 0.000 2.577 56 L HA 0.332 4.674 4.340 0.004 0.000 0.225 56 L C 1.025 177.821 176.870 -0.124 0.000 1.053 56 L CA 0.394 55.254 54.840 0.034 0.000 0.866 56 L CB 0.294 42.493 42.059 0.233 0.000 1.132 56 L HN 0.157 nan 8.230 nan 0.000 0.486 57 Q N 0.837 120.650 119.800 0.021 0.000 3.394 57 Q HA 0.184 4.527 4.340 0.004 0.000 0.285 57 Q C -2.026 174.000 176.000 0.043 0.000 0.866 57 Q CA -1.362 54.309 55.803 -0.219 0.000 0.844 57 Q CB 1.459 30.055 28.738 -0.236 0.000 1.472 57 Q HN -0.037 nan 8.270 nan 0.000 0.401 58 P HA -0.127 nan 4.420 nan 0.000 0.221 58 P C -0.520 176.837 177.300 0.095 0.000 1.145 58 P CA 1.030 64.182 63.100 0.086 0.000 0.795 58 P CB 0.491 32.200 31.700 0.016 0.000 0.775 59 E N -0.496 119.599 120.200 -0.174 0.000 2.331 59 E HA 0.215 4.567 4.350 0.004 0.000 0.275 59 E C -0.813 175.139 176.600 -1.080 0.000 0.895 59 E CA -0.889 55.172 56.400 -0.565 0.000 0.753 59 E CB 1.982 31.462 29.700 -0.367 0.000 1.216 59 E HN -0.028 nan 8.360 nan 0.000 0.434 60 E N 0.941 119.900 120.200 -2.068 0.000 2.480 60 E HA 0.045 4.397 4.350 0.004 0.000 0.258 60 E C 0.825 176.899 176.600 -0.877 0.000 0.984 60 E CA 1.365 56.579 56.400 -1.976 0.000 0.930 60 E CB 0.120 28.615 29.700 -2.009 0.000 0.936 60 E HN 0.762 nan 8.360 nan 0.000 0.466 61 G N 2.934 111.367 108.800 -0.610 0.000 2.320 61 G HA2 -0.298 3.664 3.960 0.004 0.000 0.242 61 G HA3 -0.298 3.664 3.960 0.004 0.000 0.242 61 G C 0.189 175.015 174.900 -0.124 0.000 1.033 61 G CA 0.128 45.113 45.100 -0.192 0.000 0.620 61 G HN 0.570 nan 8.290 nan 0.000 0.517 62 V N 2.697 122.393 119.914 -0.363 0.000 2.322 62 V HA 0.579 4.701 4.120 0.004 0.000 0.258 62 V C -0.019 175.870 176.094 -0.340 0.000 1.074 62 V CA -0.342 61.827 62.300 -0.218 0.000 0.909 62 V CB -0.072 31.623 31.823 -0.213 0.000 1.090 62 V HN 0.241 nan 8.190 nan 0.000 0.486 63 F N 2.595 122.438 119.950 -0.177 0.000 2.399 63 F HA 0.584 5.113 4.527 0.004 0.000 0.334 63 F C 0.862 176.353 175.800 -0.515 0.000 1.097 63 F CA -0.673 57.060 58.000 -0.446 0.000 1.076 63 F CB 1.849 40.479 39.000 -0.617 0.000 1.162 63 F HN 0.414 nan 8.300 nan 0.000 0.495 64 T N -1.369 112.916 114.554 -0.448 0.000 2.864 64 T HA 0.285 4.638 4.350 0.004 0.000 0.310 64 T C -0.399 174.160 174.700 -0.234 0.000 1.040 64 T CA -0.658 61.302 62.100 -0.233 0.000 0.977 64 T CB 0.197 69.014 68.868 -0.085 0.000 0.976 64 T HN 0.663 nan 8.240 nan 0.000 0.459 65 W N 0.842 122.261 121.300 0.199 0.000 3.103 65 W HA 0.254 4.916 4.660 0.004 0.000 0.325 65 W C 1.044 177.670 176.519 0.178 0.000 1.170 65 W CA -0.506 56.973 57.345 0.223 0.000 1.712 65 W CB -0.016 29.572 29.460 0.214 0.000 1.068 65 W HN 0.497 nan 8.180 nan 0.000 0.592 66 D N 0.959 121.545 120.400 0.309 0.000 2.177 66 D HA -0.231 4.411 4.640 0.004 0.000 0.189 66 D C 2.416 178.820 176.300 0.174 0.000 1.002 66 D CA 2.369 56.496 54.000 0.211 0.000 0.845 66 D CB -1.103 39.783 40.800 0.144 0.000 0.960 66 D HN 0.216 nan 8.370 nan 0.000 0.447 67 G N 0.478 109.362 108.800 0.141 0.000 2.446 67 G HA2 -0.209 3.754 3.960 0.004 0.000 0.217 67 G HA3 -0.209 3.754 3.960 0.004 0.000 0.217 67 G C 1.710 176.666 174.900 0.093 0.000 1.168 67 G CA 1.820 46.976 45.100 0.094 0.000 0.771 67 G HN 0.453 nan 8.290 nan 0.000 0.551 68 A N 0.936 123.852 122.820 0.160 0.000 1.877 68 A HA -0.049 4.273 4.320 0.004 0.000 0.216 68 A C 2.119 179.782 177.584 0.132 0.000 1.186 68 A CA 2.088 54.206 52.037 0.135 0.000 0.620 68 A CB -0.441 18.738 19.000 0.298 0.000 0.822 68 A HN 0.292 nan 8.150 nan 0.000 0.443 69 D N 0.204 120.769 120.400 0.275 0.000 2.117 69 D HA -0.083 4.559 4.640 0.004 0.000 0.197 69 D C 2.266 178.651 176.300 0.141 0.000 0.987 69 D CA 1.511 55.662 54.000 0.251 0.000 0.829 69 D CB -0.504 40.452 40.800 0.259 0.000 0.961 69 D HN 0.417 nan 8.370 nan 0.000 0.460 70 A N 1.047 123.936 122.820 0.114 0.000 1.892 70 A HA -0.191 4.131 4.320 0.004 0.000 0.218 70 A C 2.413 180.040 177.584 0.071 0.000 1.188 70 A CA 1.192 53.277 52.037 0.080 0.000 0.631 70 A CB -0.823 18.207 19.000 0.050 0.000 0.822 70 A HN 0.214 nan 8.150 nan 0.000 0.447 71 I N -0.508 120.076 120.570 0.024 0.000 2.226 71 I HA -0.208 3.964 4.170 0.004 0.000 0.245 71 I C 2.329 178.475 176.117 0.048 0.000 1.100 71 I CA 1.149 62.447 61.300 -0.003 0.000 1.374 71 I CB -0.376 37.574 38.000 -0.084 0.000 1.057 71 I HN 0.157 nan 8.210 nan 0.000 0.413 72 V N 0.812 120.732 119.914 0.010 0.000 2.407 72 V HA -0.275 3.847 4.120 0.004 0.000 0.248 72 V C 2.528 178.661 176.094 0.065 0.000 1.055 72 V CA 2.125 64.431 62.300 0.011 0.000 1.049 72 V CB -0.642 31.190 31.823 0.014 0.000 0.662 72 V HN 0.434 nan 8.190 nan 0.000 0.455 73 E N 0.440 120.694 120.200 0.090 0.000 2.031 73 E HA -0.250 4.102 4.350 0.004 0.000 0.193 73 E C 1.953 178.598 176.600 0.075 0.000 0.994 73 E CA 1.689 58.136 56.400 0.078 0.000 0.800 73 E CB -0.591 29.160 29.700 0.085 0.000 0.752 73 E HN 0.495 nan 8.360 nan 0.000 0.447 74 F N 0.768 120.704 119.950 -0.024 0.000 2.120 74 F HA -0.213 4.316 4.527 0.004 0.000 0.300 74 F C 2.064 177.846 175.800 -0.031 0.000 1.095 74 F CA 2.073 60.052 58.000 -0.035 0.000 1.249 74 F CB -0.609 38.358 39.000 -0.055 0.000 0.995 74 F HN 0.138 nan 8.300 nan 0.000 0.480 75 A N 0.292 123.163 122.820 0.084 0.000 1.969 75 A HA -0.142 4.181 4.320 0.004 0.000 0.218 75 A C 2.395 179.934 177.584 -0.074 0.000 1.169 75 A CA 1.421 53.457 52.037 -0.001 0.000 0.635 75 A CB -0.762 18.270 19.000 0.054 0.000 0.810 75 A HN 0.474 nan 8.150 nan 0.000 0.445 76 R N -0.249 120.221 120.500 -0.049 0.000 2.062 76 R HA -0.137 4.205 4.340 0.004 0.000 0.231 76 R C 2.461 178.707 176.300 -0.090 0.000 1.136 76 R CA 1.964 58.036 56.100 -0.046 0.000 0.948 76 R CB -0.387 29.906 30.300 -0.012 0.000 0.845 76 R HN 0.407 nan 8.270 nan 0.000 0.430 77 K N 0.959 121.282 120.400 -0.128 0.000 2.211 77 K HA -0.085 4.237 4.320 0.004 0.000 0.204 77 K C 1.293 177.767 176.600 -0.210 0.000 1.047 77 K CA 1.769 57.964 56.287 -0.154 0.000 0.935 77 K CB -0.596 31.808 32.500 -0.161 0.000 0.728 77 K HN 0.401 nan 8.250 nan 0.000 0.452 78 N N 0.528 119.049 118.700 -0.299 0.000 2.234 78 N HA -0.005 4.737 4.740 0.004 0.000 0.227 78 N C -0.518 174.899 175.510 -0.156 0.000 1.151 78 N CA -0.136 52.742 53.050 -0.287 0.000 0.865 78 N CB 0.510 38.684 38.487 -0.522 0.000 1.066 78 N HN 0.440 nan 8.380 nan 0.000 0.515 79 N N 1.250 119.884 118.700 -0.109 0.000 2.688 79 N HA -0.182 4.560 4.740 0.004 0.000 0.258 79 N C -0.994 174.501 175.510 -0.026 0.000 1.016 79 N CA 0.791 53.809 53.050 -0.052 0.000 0.747 79 N CB -0.752 37.712 38.487 -0.038 0.000 0.895 79 N HN 0.380 nan 8.380 nan 0.000 0.543 80 M N 0.591 120.177 119.600 -0.022 0.000 2.456 80 M HA 0.341 4.823 4.480 0.004 0.000 0.324 80 M C 0.517 176.833 176.300 0.027 0.000 1.124 80 M CA -0.831 54.483 55.300 0.023 0.000 0.959 80 M CB 1.266 33.897 32.600 0.050 0.000 1.692 80 M HN -0.021 nan 8.290 nan 0.000 0.444 81 N N 1.866 120.590 118.700 0.041 0.000 2.326 81 N HA 0.343 5.085 4.740 0.004 0.000 0.239 81 N C -1.271 174.244 175.510 0.007 0.000 1.301 81 N CA 0.032 53.098 53.050 0.027 0.000 0.909 81 N CB 0.755 39.265 38.487 0.039 0.000 1.156 81 N HN 0.500 nan 8.380 nan 0.000 0.462 82 L N 1.405 122.613 121.223 -0.026 0.000 2.482 82 L HA 0.354 4.696 4.340 0.004 0.000 0.269 82 L C -0.756 176.045 176.870 -0.115 0.000 0.967 82 L CA -0.427 54.374 54.840 -0.064 0.000 0.851 82 L CB 1.048 43.064 42.059 -0.072 0.000 1.242 82 L HN 0.497 nan 8.230 nan 0.000 0.404 83 R N 3.908 124.339 120.500 -0.114 0.000 2.404 83 R HA 0.356 4.698 4.340 0.004 0.000 0.291 83 R C -1.034 175.189 176.300 -0.128 0.000 1.025 83 R CA -0.482 55.538 56.100 -0.132 0.000 0.991 83 R CB 1.689 31.914 30.300 -0.125 0.000 1.053 83 R HN 0.461 nan 8.270 nan 0.000 0.479 84 F N 2.553 122.328 119.950 -0.291 0.000 2.404 84 F HA 0.224 4.753 4.527 0.003 0.000 0.354 84 F C -0.475 175.337 175.800 0.020 0.000 1.122 84 F CA -0.606 57.246 58.000 -0.246 0.000 1.080 84 F CB 0.729 39.373 39.000 -0.594 0.000 1.131 84 F HN 0.491 nan 8.300 nan 0.000 0.471 85 H N 3.798 122.480 119.070 -0.647 0.000 2.906 85 H HA 0.466 5.024 4.556 0.003 0.000 0.324 85 H C -1.151 173.910 175.328 -0.445 0.000 0.973 85 H CA -0.154 55.685 56.048 -0.349 0.000 1.321 85 H CB 1.388 31.058 29.762 -0.153 0.000 1.535 85 H HN 0.700 nan 8.280 nan 0.000 0.518 86 T N 4.423 118.664 114.554 -0.521 0.000 2.889 86 T HA 0.211 4.563 4.350 0.004 0.000 0.315 86 T C 0.727 175.580 174.700 0.255 0.000 1.291 86 T CA -0.702 61.277 62.100 -0.203 0.000 1.028 86 T CB 1.066 69.555 68.868 -0.631 0.000 1.235 86 T HN 0.575 nan 8.240 nan 0.000 0.491 87 L N 2.405 123.893 121.223 0.442 0.000 2.109 87 L HA 0.262 4.604 4.340 0.004 0.000 0.207 87 L C 0.346 177.310 176.870 0.157 0.000 1.086 87 L CA 0.734 55.811 54.840 0.394 0.000 0.760 87 L CB 0.117 42.322 42.059 0.244 0.000 0.910 87 L HN 0.364 nan 8.230 nan 0.000 0.437 88 V N -1.524 118.404 119.914 0.022 0.000 2.686 88 V HA 0.438 4.560 4.120 0.004 0.000 0.306 88 V C -1.448 174.700 176.094 0.090 0.000 1.065 88 V CA -0.662 61.567 62.300 -0.118 0.000 0.894 88 V CB 2.499 34.134 31.823 -0.314 0.000 1.004 88 V HN 0.204 nan 8.190 nan 0.000 0.424 89 W N 4.483 125.737 121.300 -0.076 0.000 3.161 89 W HA 0.446 5.108 4.660 0.003 0.000 0.314 89 W C 0.449 177.144 176.519 0.294 0.000 1.245 89 W CA -0.821 56.565 57.345 0.070 0.000 1.191 89 W CB 1.166 30.611 29.460 -0.026 0.000 1.392 89 W HN 0.766 nan 8.180 nan 0.000 0.568 90 H N 0.500 119.528 119.070 -0.070 0.000 2.539 90 H HA 0.347 4.906 4.556 0.004 0.000 0.269 90 H C -0.496 174.540 175.328 -0.487 0.000 0.980 90 H CA 0.281 56.243 56.048 -0.144 0.000 1.152 90 H CB 0.077 29.774 29.762 -0.109 0.000 1.407 90 H HN 0.124 nan 8.280 nan 0.000 0.564 91 N N 1.240 119.118 118.700 -1.370 0.000 2.328 91 N HA 0.098 4.840 4.740 0.004 0.000 0.299 91 N C -0.202 174.993 175.510 -0.524 0.000 1.179 91 N CA -0.509 51.844 53.050 -1.162 0.000 0.793 91 N CB 1.692 39.009 38.487 -1.950 0.000 1.366 91 N HN 0.134 nan 8.380 nan 0.000 0.493 92 Q N -0.766 118.907 119.800 -0.212 0.000 2.435 92 Q HA -0.170 4.172 4.340 0.004 0.000 0.312 92 Q C -1.056 175.006 176.000 0.104 0.000 1.333 92 Q CA 0.449 56.272 55.803 0.034 0.000 0.883 92 Q CB -0.898 27.951 28.738 0.186 0.000 1.170 92 Q HN 0.324 nan 8.270 nan 0.000 0.443 93 V N 0.517 120.473 119.914 0.069 0.000 2.638 93 V HA 0.618 4.740 4.120 0.004 0.000 0.306 93 V C -2.140 174.013 176.094 0.098 0.000 1.052 93 V CA -2.156 60.222 62.300 0.131 0.000 0.885 93 V CB 2.029 33.976 31.823 0.205 0.000 0.999 93 V HN 0.147 nan 8.190 nan 0.000 0.424 94 P HA 0.187 nan 4.420 nan 0.000 0.268 94 P C -0.282 176.893 177.300 -0.209 0.000 1.205 94 P CA 0.156 63.221 63.100 -0.059 0.000 0.771 94 P CB 1.005 32.652 31.700 -0.088 0.000 0.858 95 D N 2.138 122.495 120.400 -0.071 0.000 2.178 95 D HA -0.131 4.511 4.640 0.004 0.000 0.201 95 D C 1.902 178.107 176.300 -0.158 0.000 0.980 95 D CA 1.103 55.089 54.000 -0.024 0.000 0.842 95 D CB -0.567 40.264 40.800 0.051 0.000 0.948 95 D HN 0.617 nan 8.370 nan 0.000 0.472 96 W N 0.443 121.648 121.300 -0.158 0.000 2.341 96 W HA -0.222 4.440 4.660 0.004 0.000 0.283 96 W C 1.286 177.607 176.519 -0.330 0.000 1.215 96 W CA 0.166 57.374 57.345 -0.228 0.000 1.211 96 W CB -1.404 27.891 29.460 -0.274 0.000 1.131 96 W HN -0.118 nan 8.180 nan 0.000 0.552 97 F N 0.911 120.044 119.950 -1.361 0.000 2.154 97 F HA -0.150 4.379 4.527 0.004 0.000 0.301 97 F C 1.707 176.809 175.800 -1.164 0.000 1.087 97 F CA 1.678 58.727 58.000 -1.586 0.000 1.274 97 F CB -1.017 36.637 39.000 -2.244 0.000 1.009 97 F HN -0.243 nan 8.300 nan 0.000 0.485 98 F N -0.520 119.314 119.950 -0.193 0.000 2.641 98 F HA 0.269 4.799 4.527 0.004 0.000 0.302 98 F C 0.312 176.052 175.800 -0.100 0.000 1.098 98 F CA -0.408 57.475 58.000 -0.194 0.000 1.318 98 F CB -0.844 37.980 39.000 -0.293 0.000 1.035 98 F HN -0.314 nan 8.300 nan 0.000 0.551 99 L N 0.796 122.040 121.223 0.035 0.000 2.360 99 L HA 0.369 4.712 4.340 0.004 0.000 0.271 99 L C -0.044 176.853 176.870 0.045 0.000 1.057 99 L CA -1.146 53.723 54.840 0.049 0.000 0.803 99 L CB 0.967 43.057 42.059 0.052 0.000 1.207 99 L HN 0.053 nan 8.230 nan 0.000 0.445 100 D N -0.387 120.036 120.400 0.038 0.000 2.423 100 D HA 0.050 4.692 4.640 0.004 0.000 0.255 100 D C 0.646 176.966 176.300 0.034 0.000 1.174 100 D CA -0.590 53.432 54.000 0.036 0.000 1.008 100 D CB 0.703 41.520 40.800 0.028 0.000 1.101 100 D HN 0.433 nan 8.370 nan 0.000 0.516 101 E N -0.664 119.555 120.200 0.032 0.000 2.233 101 E HA -0.230 4.122 4.350 0.004 0.000 0.199 101 E C 1.095 177.706 176.600 0.018 0.000 1.004 101 E CA 1.429 57.844 56.400 0.025 0.000 0.819 101 E CB -0.036 29.678 29.700 0.023 0.000 0.738 101 E HN 0.592 nan 8.360 nan 0.000 0.478 102 E N -1.856 118.354 120.200 0.017 0.000 2.489 102 E HA 0.141 4.493 4.350 0.004 0.000 0.193 102 E C 0.859 177.466 176.600 0.012 0.000 1.057 102 E CA 0.346 56.753 56.400 0.012 0.000 0.866 102 E CB 0.481 30.187 29.700 0.011 0.000 0.916 102 E HN 0.334 nan 8.360 nan 0.000 0.500 103 G N 1.681 110.492 108.800 0.018 0.000 2.132 103 G HA2 -0.210 3.752 3.960 0.004 0.000 0.234 103 G HA3 -0.210 3.752 3.960 0.004 0.000 0.234 103 G C -0.161 174.751 174.900 0.020 0.000 0.989 103 G CA -0.255 44.858 45.100 0.020 0.000 0.676 103 G HN 0.150 nan 8.290 nan 0.000 0.522 104 N N 0.673 119.385 118.700 0.019 0.000 2.430 104 N HA 0.496 5.238 4.740 0.004 0.000 0.298 104 N C -2.960 172.561 175.510 0.019 0.000 1.130 104 N CA -1.578 51.481 53.050 0.016 0.000 0.894 104 N CB 1.621 40.114 38.487 0.010 0.000 1.209 104 N HN -0.074 nan 8.380 nan 0.000 0.503 105 P HA 0.119 nan 4.420 nan 0.000 0.262 105 P C 0.826 178.130 177.300 0.007 0.000 1.199 105 P CA 0.298 63.406 63.100 0.013 0.000 0.763 105 P CB 0.399 32.096 31.700 -0.005 0.000 0.790 106 M N 3.160 122.771 119.600 0.018 0.000 2.267 106 M HA -0.162 4.320 4.480 0.004 0.000 0.263 106 M C 1.681 177.973 176.300 -0.014 0.000 1.063 106 M CA 1.577 56.884 55.300 0.011 0.000 1.090 106 M CB -0.594 32.023 32.600 0.027 0.000 1.392 106 M HN 0.215 nan 8.290 nan 0.000 0.422 107 V N -2.141 117.752 119.914 -0.035 0.000 2.759 107 V HA -0.144 3.978 4.120 0.004 0.000 0.256 107 V C 1.486 177.561 176.094 -0.031 0.000 1.080 107 V CA 1.566 63.837 62.300 -0.049 0.000 1.101 107 V CB -0.930 30.846 31.823 -0.079 0.000 0.698 107 V HN 0.473 nan 8.190 nan 0.000 0.477 108 E N 0.644 120.831 120.200 -0.021 0.000 2.435 108 E HA 0.006 4.358 4.350 0.004 0.000 0.195 108 E C 0.781 177.376 176.600 -0.009 0.000 1.029 108 E CA 0.156 56.547 56.400 -0.014 0.000 0.865 108 E CB 0.101 29.794 29.700 -0.011 0.000 0.833 108 E HN 0.663 nan 8.360 nan 0.000 0.510 109 E N 1.456 121.652 120.200 -0.007 0.000 2.417 109 E HA -0.049 4.303 4.350 0.004 0.000 0.261 109 E C 0.668 177.265 176.600 -0.004 0.000 1.000 109 E CA 0.394 56.792 56.400 -0.003 0.000 0.919 109 E CB 0.778 30.479 29.700 0.001 0.000 0.955 109 E HN 0.094 nan 8.360 nan 0.000 0.455 110 T N 0.859 115.411 114.554 -0.002 0.000 2.990 110 T HA 0.102 4.455 4.350 0.004 0.000 0.250 110 T C 0.697 175.397 174.700 -0.001 0.000 1.041 110 T CA -0.356 61.742 62.100 -0.002 0.000 1.010 110 T CB -0.058 68.808 68.868 -0.002 0.000 1.003 110 T HN 0.372 nan 8.240 nan 0.000 0.499 111 N N 2.060 120.761 118.700 0.001 0.000 2.405 111 N HA 0.153 4.896 4.740 0.004 0.000 0.260 111 N C 1.386 176.898 175.510 0.003 0.000 1.152 111 N CA 0.888 53.940 53.050 0.003 0.000 0.948 111 N CB 1.222 39.712 38.487 0.005 0.000 1.111 111 N HN 0.582 nan 8.380 nan 0.000 0.485 112 E N 3.772 123.973 120.200 0.002 0.000 2.147 112 E HA -0.235 4.117 4.350 0.004 0.000 0.199 112 E C 1.773 178.376 176.600 0.005 0.000 1.005 112 E CA 1.961 58.362 56.400 0.002 0.000 0.810 112 E CB -0.642 29.059 29.700 0.002 0.000 0.736 112 E HN 0.822 nan 8.360 nan 0.000 0.460 113 A N 0.511 123.335 122.820 0.007 0.000 1.897 113 A HA -0.051 4.271 4.320 0.004 0.000 0.215 113 A C 2.321 179.913 177.584 0.013 0.000 1.181 113 A CA 1.667 53.710 52.037 0.010 0.000 0.620 113 A CB -0.093 18.913 19.000 0.010 0.000 0.821 113 A HN 0.434 nan 8.150 nan 0.000 0.443 114 K N -0.476 119.931 120.400 0.012 0.000 2.217 114 K HA -0.042 4.280 4.320 0.004 0.000 0.202 114 K C 2.224 178.834 176.600 0.015 0.000 1.051 114 K CA 1.014 57.309 56.287 0.014 0.000 0.952 114 K CB -0.112 32.395 32.500 0.012 0.000 0.736 114 K HN 0.366 nan 8.250 nan 0.000 0.453 115 R N 0.640 121.146 120.500 0.011 0.000 2.066 115 R HA -0.140 4.202 4.340 0.004 0.000 0.232 115 R C 2.382 178.691 176.300 0.016 0.000 1.131 115 R CA 1.287 57.393 56.100 0.009 0.000 0.955 115 R CB -0.169 30.131 30.300 0.001 0.000 0.851 115 R HN 0.077 nan 8.270 nan 0.000 0.432 116 Q N 0.906 120.715 119.800 0.015 0.000 2.226 116 Q HA -0.095 4.248 4.340 0.004 0.000 0.204 116 Q C 1.722 177.740 176.000 0.030 0.000 0.975 116 Q CA 1.873 57.689 55.803 0.021 0.000 0.866 116 Q CB -0.137 28.611 28.738 0.018 0.000 0.915 116 Q HN 0.345 nan 8.270 nan 0.000 0.440 117 A N 0.372 123.210 122.820 0.029 0.000 1.854 117 A HA -0.150 4.173 4.320 0.004 0.000 0.214 117 A C 1.879 179.490 177.584 0.045 0.000 1.192 117 A CA 1.426 53.484 52.037 0.035 0.000 0.611 117 A CB -0.647 18.371 19.000 0.030 0.000 0.832 117 A HN 0.481 nan 8.150 nan 0.000 0.442 118 N N 0.186 118.910 118.700 0.041 0.000 2.166 118 N HA -0.177 4.565 4.740 0.004 0.000 0.186 118 N C 1.638 177.186 175.510 0.063 0.000 1.019 118 N CA 1.587 54.666 53.050 0.049 0.000 0.856 118 N CB -0.395 38.114 38.487 0.037 0.000 0.993 118 N HN 0.703 nan 8.380 nan 0.000 0.426 119 K N 1.453 121.888 120.400 0.057 0.000 2.032 119 K HA -0.130 4.192 4.320 0.004 0.000 0.209 119 K C 1.562 178.220 176.600 0.098 0.000 1.048 119 K CA 1.346 57.678 56.287 0.074 0.000 0.927 119 K CB 0.010 32.543 32.500 0.056 0.000 0.712 119 K HN 0.193 nan 8.250 nan 0.000 0.441 120 E N 0.469 120.718 120.200 0.082 0.000 2.110 120 E HA -0.192 4.160 4.350 0.004 0.000 0.193 120 E C 1.985 178.648 176.600 0.106 0.000 0.988 120 E CA 0.945 57.398 56.400 0.089 0.000 0.804 120 E CB -0.072 29.670 29.700 0.069 0.000 0.745 120 E HN 0.213 nan 8.360 nan 0.000 0.458 121 L N 0.896 122.178 121.223 0.099 0.000 2.056 121 L HA -0.125 4.217 4.340 0.004 0.000 0.207 121 L C 2.126 179.084 176.870 0.148 0.000 1.078 121 L CA 1.301 56.208 54.840 0.111 0.000 0.749 121 L CB -0.493 41.620 42.059 0.090 0.000 0.901 121 L HN 0.125 nan 8.230 nan 0.000 0.433 122 L N -0.629 120.681 121.223 0.145 0.000 2.017 122 L HA -0.182 4.160 4.340 0.004 0.000 0.208 122 L C 2.313 179.337 176.870 0.257 0.000 1.073 122 L CA 1.848 56.796 54.840 0.180 0.000 0.745 122 L CB -0.693 41.458 42.059 0.153 0.000 0.894 122 L HN 0.297 nan 8.230 nan 0.000 0.432 123 L N -0.420 120.941 121.223 0.231 0.000 2.191 123 L HA -0.171 4.171 4.340 0.004 0.000 0.212 123 L C 2.859 179.858 176.870 0.215 0.000 1.103 123 L CA 1.333 56.312 54.840 0.232 0.000 0.769 123 L CB -1.187 40.983 42.059 0.183 0.000 0.908 123 L HN 0.507 nan 8.230 nan 0.000 0.438 124 E N 0.756 121.077 120.200 0.200 0.000 2.051 124 E HA -0.175 4.177 4.350 0.004 0.000 0.189 124 E C 2.216 178.968 176.600 0.253 0.000 0.979 124 E CA 0.994 57.510 56.400 0.193 0.000 0.803 124 E CB -0.426 29.368 29.700 0.157 0.000 0.761 124 E HN 0.490 nan 8.360 nan 0.000 0.451 125 R N -0.633 120.049 120.500 0.303 0.000 2.081 125 R HA -0.024 4.319 4.340 0.004 0.000 0.235 125 R C 2.529 179.165 176.300 0.560 0.000 1.131 125 R CA 1.403 57.765 56.100 0.436 0.000 0.960 125 R CB -0.494 30.085 30.300 0.465 0.000 0.856 125 R HN 0.415 nan 8.270 nan 0.000 0.436 126 L N 1.447 122.936 121.223 0.444 0.000 2.046 126 L HA -0.155 4.187 4.340 0.004 0.000 0.208 126 L C 2.058 179.115 176.870 0.312 0.000 1.077 126 L CA 1.846 56.890 54.840 0.341 0.000 0.747 126 L CB -0.442 41.753 42.059 0.227 0.000 0.896 126 L HN 0.139 nan 8.230 nan 0.000 0.432 127 E N -1.172 119.185 120.200 0.262 0.000 2.058 127 E HA -0.229 4.123 4.350 0.004 0.000 0.194 127 E C 1.923 178.656 176.600 0.221 0.000 0.997 127 E CA 1.914 58.445 56.400 0.218 0.000 0.801 127 E CB -0.076 29.741 29.700 0.196 0.000 0.746 127 E HN 0.596 nan 8.360 nan 0.000 0.450 128 T N -0.677 114.036 114.554 0.264 0.000 2.674 128 T HA -0.209 4.143 4.350 0.004 0.000 0.265 128 T C 1.583 176.475 174.700 0.319 0.000 1.039 128 T CA 1.717 63.966 62.100 0.248 0.000 1.150 128 T CB -0.514 68.527 68.868 0.288 0.000 0.864 128 T HN 0.346 nan 8.240 nan 0.000 0.427 129 H N 0.988 120.285 119.070 0.379 0.000 2.265 129 H HA -0.037 4.521 4.556 0.004 0.000 0.295 129 H C 2.087 177.604 175.328 0.315 0.000 1.084 129 H CA 1.837 58.161 56.048 0.461 0.000 1.261 129 H CB -0.535 29.568 29.762 0.568 0.000 1.360 129 H HN 0.309 nan 8.280 nan 0.000 0.487 130 I N 0.282 121.019 120.570 0.279 0.000 2.127 130 I HA -0.326 3.847 4.170 0.004 0.000 0.241 130 I C 2.675 178.760 176.117 -0.052 0.000 1.075 130 I CA 1.830 63.181 61.300 0.085 0.000 1.334 130 I CB -0.440 37.597 38.000 0.061 0.000 1.040 130 I HN 0.336 nan 8.210 nan 0.000 0.405 131 K N 0.770 121.112 120.400 -0.096 0.000 2.001 131 K HA -0.226 4.097 4.320 0.004 0.000 0.214 131 K C 2.084 178.483 176.600 -0.335 0.000 1.050 131 K CA 2.457 58.478 56.287 -0.443 0.000 0.934 131 K CB -0.240 31.893 32.500 -0.612 0.000 0.718 131 K HN 0.232 nan 8.250 nan 0.000 0.443 132 T N 0.735 115.188 114.554 -0.169 0.000 2.720 132 T HA -0.130 4.223 4.350 0.004 0.000 0.268 132 T C 1.891 176.515 174.700 -0.126 0.000 1.037 132 T CA 1.559 63.556 62.100 -0.171 0.000 1.144 132 T CB -0.164 68.622 68.868 -0.136 0.000 0.864 132 T HN 0.045 nan 8.240 nan 0.000 0.444 133 V N 0.898 120.824 119.914 0.020 0.000 2.323 133 V HA -0.097 4.025 4.120 0.004 0.000 0.244 133 V C 2.662 178.788 176.094 0.053 0.000 1.041 133 V CA 1.113 63.499 62.300 0.143 0.000 1.025 133 V CB -0.554 31.406 31.823 0.227 0.000 0.656 133 V HN 0.304 nan 8.190 nan 0.000 0.451 134 V N -0.065 119.808 119.914 -0.068 0.000 2.407 134 V HA -0.258 3.865 4.120 0.004 0.000 0.248 134 V C 2.410 178.497 176.094 -0.012 0.000 1.055 134 V CA 1.969 64.219 62.300 -0.084 0.000 1.049 134 V CB -0.666 30.937 31.823 -0.367 0.000 0.662 134 V HN 0.613 nan 8.190 nan 0.000 0.455 135 E N -0.127 119.990 120.200 -0.137 0.000 2.077 135 E HA -0.251 4.101 4.350 0.004 0.000 0.193 135 E C 2.453 178.927 176.600 -0.210 0.000 0.989 135 E CA 1.194 57.503 56.400 -0.152 0.000 0.800 135 E CB -0.195 29.371 29.700 -0.224 0.000 0.746 135 E HN 0.442 nan 8.360 nan 0.000 0.452 136 R N -0.168 120.097 120.500 -0.392 0.000 2.148 136 R HA -0.124 4.219 4.340 0.004 0.000 0.227 136 R C 0.772 176.721 176.300 -0.584 0.000 1.103 136 R CA 1.189 56.878 56.100 -0.685 0.000 0.983 136 R CB 0.187 29.714 30.300 -1.289 0.000 0.874 136 R HN 0.217 nan 8.270 nan 0.000 0.451 137 Y N -0.204 120.108 120.300 0.019 0.000 2.527 137 Y HA 0.168 4.720 4.550 0.003 0.000 0.247 137 Y C 1.308 177.305 175.900 0.162 0.000 1.138 137 Y CA -0.517 57.627 58.100 0.075 0.000 1.228 137 Y CB 0.377 38.887 38.460 0.083 0.000 1.252 137 Y HN 0.009 nan 8.280 nan 0.000 0.531 138 K N -0.160 120.446 120.400 0.344 0.000 2.173 138 K HA -0.210 4.112 4.320 0.004 0.000 0.207 138 K C 0.399 177.151 176.600 0.253 0.000 1.046 138 K CA 2.232 58.742 56.287 0.372 0.000 0.929 138 K CB -0.178 32.447 32.500 0.207 0.000 0.720 138 K HN 0.167 nan 8.250 nan 0.000 0.453 139 D N 0.757 121.255 120.400 0.163 0.000 2.348 139 D HA -0.028 4.614 4.640 0.004 0.000 0.211 139 D C 0.911 177.271 176.300 0.099 0.000 0.998 139 D CA 0.639 54.707 54.000 0.113 0.000 0.873 139 D CB 0.186 41.029 40.800 0.071 0.000 0.925 139 D HN 0.351 nan 8.370 nan 0.000 0.524 140 D N 0.095 120.562 120.400 0.113 0.000 2.463 140 D HA 0.028 4.671 4.640 0.004 0.000 0.237 140 D C 0.730 177.030 176.300 0.001 0.000 1.013 140 D CA 0.163 54.202 54.000 0.064 0.000 0.910 140 D CB 1.364 42.217 40.800 0.089 0.000 1.080 140 D HN -0.043 nan 8.370 nan 0.000 0.498 141 V N 2.433 122.314 119.914 -0.055 0.000 2.572 141 V HA 0.034 4.156 4.120 0.004 0.000 0.291 141 V C 1.598 177.616 176.094 -0.128 0.000 1.039 141 V CA 0.711 62.856 62.300 -0.260 0.000 1.055 141 V CB 1.303 32.606 31.823 -0.867 0.000 0.969 141 V HN 0.247 nan 8.190 nan 0.000 0.482 142 T N 0.588 115.080 114.554 -0.102 0.000 3.054 142 T HA 0.608 4.960 4.350 0.004 0.000 0.255 142 T C 0.269 175.007 174.700 0.064 0.000 1.035 142 T CA 0.424 62.533 62.100 0.016 0.000 0.941 142 T CB 0.425 69.310 68.868 0.028 0.000 1.026 142 T HN 1.079 nan 8.240 nan 0.000 0.533 143 A N 0.324 123.124 122.820 -0.032 0.000 2.532 143 A HA 0.572 4.894 4.320 0.004 0.000 0.296 143 A C -2.191 175.411 177.584 0.031 0.000 1.058 143 A CA -1.155 50.949 52.037 0.112 0.000 0.729 143 A CB 0.694 19.660 19.000 -0.057 0.000 1.285 143 A HN 0.367 nan 8.150 nan 0.000 0.396 144 W N 1.223 122.691 121.300 0.280 0.000 2.529 144 W HA 0.526 5.188 4.660 0.003 0.000 0.321 144 W C -0.716 175.965 176.519 0.271 0.000 1.047 144 W CA -0.159 57.346 57.345 0.266 0.000 1.216 144 W CB 1.775 31.337 29.460 0.170 0.000 1.357 144 W HN 0.583 nan 8.180 nan 0.000 0.489 145 D N 2.847 123.517 120.400 0.450 0.000 2.522 145 D HA 0.103 4.745 4.640 0.004 0.000 0.218 145 D C 1.322 177.758 176.300 0.226 0.000 1.149 145 D CA 0.112 54.287 54.000 0.291 0.000 0.981 145 D CB 0.894 41.829 40.800 0.225 0.000 1.041 145 D HN 0.095 nan 8.370 nan 0.000 0.518 146 V N 1.222 121.189 119.914 0.089 0.000 2.252 146 V HA -0.182 3.940 4.120 0.004 0.000 0.249 146 V C 1.220 177.157 176.094 -0.262 0.000 1.056 146 V CA 1.379 63.527 62.300 -0.253 0.000 1.022 146 V CB -0.432 30.777 31.823 -1.023 0.000 0.641 146 V HN 0.435 nan 8.190 nan 0.000 0.445 147 V N -1.801 117.982 119.914 -0.218 0.000 2.823 147 V HA 0.765 4.887 4.120 0.004 0.000 0.312 147 V C -0.960 175.139 176.094 0.008 0.000 1.072 147 V CA -1.031 61.215 62.300 -0.091 0.000 0.937 147 V CB 1.994 33.775 31.823 -0.070 0.000 1.013 147 V HN 0.313 nan 8.190 nan 0.000 0.430 148 N N 1.607 120.329 118.700 0.036 0.000 2.346 148 N HA 0.399 5.141 4.740 0.004 0.000 0.289 148 N C -0.393 175.238 175.510 0.202 0.000 1.027 148 N CA -0.172 52.865 53.050 -0.022 0.000 0.864 148 N CB 1.521 39.780 38.487 -0.380 0.000 1.370 148 N HN 0.970 nan 8.380 nan 0.000 0.481 149 E N 0.867 121.178 120.200 0.186 0.000 2.297 149 E HA -0.170 4.182 4.350 0.004 0.000 0.228 149 E C 0.593 177.381 176.600 0.314 0.000 1.213 149 E CA 0.635 57.229 56.400 0.324 0.000 0.712 149 E CB -1.701 28.411 29.700 0.688 0.000 1.202 149 E HN 0.491 nan 8.360 nan 0.000 0.376 150 V N -3.330 116.706 119.914 0.203 0.000 3.608 150 V HA 0.134 4.256 4.120 0.004 0.000 0.269 150 V C 0.887 177.028 176.094 0.079 0.000 1.245 150 V CA 0.124 62.541 62.300 0.194 0.000 1.138 150 V CB 0.583 32.519 31.823 0.188 0.000 0.841 150 V HN 0.132 nan 8.190 nan 0.000 0.451 151 V N 1.835 121.767 119.914 0.030 0.000 2.481 151 V HA 0.412 4.534 4.120 0.004 0.000 0.286 151 V C -0.045 176.019 176.094 -0.051 0.000 1.042 151 V CA -0.321 61.969 62.300 -0.018 0.000 0.928 151 V CB 1.471 33.294 31.823 0.000 0.000 0.986 151 V HN 0.476 nan 8.190 nan 0.000 0.462 152 D N 2.031 122.386 120.400 -0.075 0.000 2.358 152 D HA 0.138 4.780 4.640 0.004 0.000 0.244 152 D C 0.710 177.001 176.300 -0.016 0.000 1.163 152 D CA -0.158 53.804 54.000 -0.064 0.000 0.945 152 D CB 1.024 41.761 40.800 -0.106 0.000 1.152 152 D HN 0.553 nan 8.370 nan 0.000 0.451 153 D N 0.414 120.821 120.400 0.012 0.000 2.289 153 D HA 0.110 4.752 4.640 0.004 0.000 0.207 153 D C 0.781 177.127 176.300 0.078 0.000 0.966 153 D CA 0.368 54.396 54.000 0.047 0.000 0.868 153 D CB 0.474 41.335 40.800 0.101 0.000 0.943 153 D HN 0.396 nan 8.370 nan 0.000 0.514 154 G N -0.595 108.243 108.800 0.063 0.000 3.247 154 G HA2 0.384 4.346 3.960 0.004 0.000 0.163 154 G HA3 0.384 4.346 3.960 0.004 0.000 0.163 154 G C -0.542 174.409 174.900 0.085 0.000 1.206 154 G CA -0.160 44.986 45.100 0.076 0.000 0.918 154 G HN -0.009 nan 8.290 nan 0.000 0.625 155 T N 2.049 116.634 114.554 0.052 0.000 3.428 155 T HA 0.345 4.697 4.350 0.004 0.000 0.301 155 T C -1.721 172.962 174.700 -0.028 0.000 1.323 155 T CA -0.569 61.541 62.100 0.017 0.000 1.647 155 T CB 1.742 70.684 68.868 0.123 0.000 0.871 155 T HN 0.369 nan 8.240 nan 0.000 0.627 156 P HA 0.021 nan 4.420 nan 0.000 0.229 156 P C -0.108 177.156 177.300 -0.061 0.000 1.160 156 P CA 0.580 63.643 63.100 -0.062 0.000 0.777 156 P CB 0.196 31.841 31.700 -0.092 0.000 0.814 157 N N -2.216 116.427 118.700 -0.095 0.000 2.591 157 N HA 0.099 4.841 4.740 0.004 0.000 0.263 157 N C 0.534 175.996 175.510 -0.080 0.000 1.308 157 N CA -0.770 52.245 53.050 -0.058 0.000 0.837 157 N CB 0.622 39.086 38.487 -0.038 0.000 1.548 157 N HN -0.406 nan 8.380 nan 0.000 0.493 158 E N 0.545 120.732 120.200 -0.022 0.000 2.147 158 E HA -0.221 4.131 4.350 0.004 0.000 0.199 158 E C 0.676 177.250 176.600 -0.043 0.000 1.005 158 E CA 1.425 57.824 56.400 -0.002 0.000 0.810 158 E CB -0.152 29.564 29.700 0.027 0.000 0.736 158 E HN 0.589 nan 8.360 nan 0.000 0.460 159 R N -0.509 119.938 120.500 -0.088 0.000 2.310 159 R HA 0.102 4.444 4.340 0.004 0.000 0.202 159 R C 1.182 177.251 176.300 -0.384 0.000 0.933 159 R CA 0.502 56.531 56.100 -0.119 0.000 1.054 159 R CB 0.184 30.468 30.300 -0.026 0.000 0.985 159 R HN 0.197 nan 8.270 nan 0.000 0.489 160 G N 1.856 110.286 108.800 -0.618 0.000 2.249 160 G HA2 -0.281 3.681 3.960 0.004 0.000 0.273 160 G HA3 -0.281 3.681 3.960 0.004 0.000 0.273 160 G C -0.068 174.595 174.900 -0.395 0.000 1.036 160 G CA 0.019 44.616 45.100 -0.838 0.000 0.824 160 G HN 0.188 nan 8.290 nan 0.000 0.504 161 L N -0.177 120.850 121.223 -0.326 0.000 2.305 161 L HA 0.395 4.737 4.340 0.004 0.000 0.281 161 L C 1.402 178.034 176.870 -0.397 0.000 1.085 161 L CA -0.951 53.716 54.840 -0.288 0.000 0.813 161 L CB 1.054 42.957 42.059 -0.259 0.000 1.157 161 L HN 0.308 nan 8.230 nan 0.000 0.436 162 R N 2.958 123.320 120.500 -0.230 0.000 2.502 162 R HA -0.019 4.324 4.340 0.004 0.000 0.292 162 R C -0.253 175.855 176.300 -0.320 0.000 0.998 162 R CA 0.063 56.030 56.100 -0.222 0.000 1.056 162 R CB 0.358 30.575 30.300 -0.139 0.000 0.939 162 R HN 0.589 nan 8.270 nan 0.000 0.411 163 E N 3.181 123.193 120.200 -0.314 0.000 2.232 163 E HA 0.041 4.393 4.350 0.004 0.000 0.296 163 E C -0.077 176.482 176.600 -0.068 0.000 1.372 163 E CA -0.293 55.978 56.400 -0.215 0.000 1.527 163 E CB 0.453 30.062 29.700 -0.151 0.000 1.424 163 E HN 0.624 nan 8.360 nan 0.000 0.485 164 S N -0.722 114.935 115.700 -0.072 0.000 2.661 164 S HA 0.090 4.562 4.470 0.004 0.000 0.265 164 S C 1.346 175.847 174.600 -0.165 0.000 1.225 164 S CA -0.743 57.373 58.200 -0.141 0.000 0.986 164 S CB 1.578 64.693 63.200 -0.142 0.000 1.008 164 S HN 0.185 nan 8.310 nan 0.000 0.565 165 V N 0.418 120.097 119.914 -0.391 0.000 2.453 165 V HA -0.160 3.962 4.120 0.004 0.000 0.252 165 V C 1.768 177.524 176.094 -0.562 0.000 1.068 165 V CA 1.919 63.856 62.300 -0.605 0.000 1.070 165 V CB -1.058 30.063 31.823 -1.169 0.000 0.664 165 V HN 0.870 nan 8.190 nan 0.000 0.461 166 W N -1.179 119.820 121.300 -0.503 0.000 2.358 166 W HA -0.187 4.475 4.660 0.003 0.000 0.303 166 W C 2.435 178.714 176.519 -0.399 0.000 1.208 166 W CA 1.798 58.777 57.345 -0.610 0.000 1.274 166 W CB -0.710 27.973 29.460 -1.296 0.000 1.138 166 W HN 0.414 nan 8.180 nan 0.000 0.515 167 Y N 1.115 121.362 120.300 -0.089 0.000 2.184 167 Y HA -0.218 4.333 4.550 0.003 0.000 0.290 167 Y C 2.382 178.300 175.900 0.030 0.000 1.129 167 Y CA 1.985 60.138 58.100 0.088 0.000 1.144 167 Y CB -0.682 37.837 38.460 0.098 0.000 0.995 167 Y HN -0.038 nan 8.280 nan 0.000 0.513 168 Q N -0.180 119.647 119.800 0.046 0.000 2.234 168 Q HA -0.172 4.170 4.340 0.004 0.000 0.206 168 Q C 1.990 177.927 176.000 -0.106 0.000 0.980 168 Q CA 2.032 57.807 55.803 -0.047 0.000 0.869 168 Q CB -0.065 28.648 28.738 -0.042 0.000 0.912 168 Q HN 0.587 nan 8.270 nan 0.000 0.436 169 I N -1.155 119.360 120.570 -0.092 0.000 3.339 169 I HA -0.062 4.110 4.170 0.004 0.000 0.285 169 I C 1.778 177.890 176.117 -0.009 0.000 1.201 169 I CA 1.151 62.421 61.300 -0.050 0.000 1.434 169 I CB 0.494 38.473 38.000 -0.036 0.000 1.152 169 I HN 0.156 nan 8.210 nan 0.000 0.443 170 T N -2.458 112.114 114.554 0.031 0.000 3.043 170 T HA 0.482 4.835 4.350 0.004 0.000 0.272 170 T C 1.085 175.822 174.700 0.062 0.000 0.990 170 T CA 0.264 62.424 62.100 0.100 0.000 0.897 170 T CB 0.448 69.471 68.868 0.259 0.000 1.111 170 T HN 0.424 nan 8.240 nan 0.000 0.529 171 G N 3.098 111.817 108.800 -0.135 0.000 2.583 171 G HA2 -0.371 3.591 3.960 0.004 0.000 0.292 171 G HA3 -0.371 3.591 3.960 0.004 0.000 0.292 171 G C 0.363 175.344 174.900 0.135 0.000 1.203 171 G CA 0.638 45.550 45.100 -0.313 0.000 0.987 171 G HN 0.728 nan 8.290 nan 0.000 0.554 172 D N 0.517 120.995 120.400 0.129 0.000 2.328 172 D HA 0.148 4.790 4.640 0.004 0.000 0.221 172 D C 1.606 177.909 176.300 0.005 0.000 1.072 172 D CA 1.241 55.306 54.000 0.110 0.000 0.850 172 D CB 0.107 40.950 40.800 0.072 0.000 0.922 172 D HN 0.689 nan 8.370 nan 0.000 0.516 173 E N -0.357 119.904 120.200 0.102 0.000 2.077 173 E HA -0.225 4.127 4.350 0.004 0.000 0.193 173 E C 1.641 178.304 176.600 0.106 0.000 0.989 173 E CA 1.224 57.679 56.400 0.092 0.000 0.800 173 E CB -0.304 29.465 29.700 0.116 0.000 0.746 173 E HN 0.620 nan 8.360 nan 0.000 0.452 174 Y N -0.544 119.815 120.300 0.098 0.000 2.256 174 Y HA -0.178 4.374 4.550 0.003 0.000 0.288 174 Y C 1.859 177.749 175.900 -0.016 0.000 1.155 174 Y CA 0.977 59.111 58.100 0.057 0.000 1.203 174 Y CB -0.514 38.008 38.460 0.103 0.000 0.980 174 Y HN -0.017 nan 8.280 nan 0.000 0.530 175 I N 0.770 120.906 120.570 -0.723 0.000 2.179 175 I HA -0.253 3.919 4.170 0.004 0.000 0.242 175 I C 2.629 178.724 176.117 -0.037 0.000 1.088 175 I CA 1.551 62.573 61.300 -0.463 0.000 1.357 175 I CB -0.399 37.332 38.000 -0.448 0.000 1.051 175 I HN 0.200 nan 8.210 nan 0.000 0.409 176 R N 0.164 120.644 120.500 -0.032 0.000 2.073 176 R HA -0.111 4.231 4.340 0.004 0.000 0.234 176 R C 2.312 178.649 176.300 0.063 0.000 1.134 176 R CA 1.268 57.392 56.100 0.040 0.000 0.952 176 R CB -0.574 29.731 30.300 0.010 0.000 0.850 176 R HN 0.185 nan 8.270 nan 0.000 0.433 177 V N 1.218 121.158 119.914 0.044 0.000 2.295 177 V HA -0.272 3.851 4.120 0.004 0.000 0.246 177 V C 2.469 178.579 176.094 0.026 0.000 1.049 177 V CA 2.014 64.346 62.300 0.054 0.000 1.024 177 V CB -0.801 31.074 31.823 0.087 0.000 0.648 177 V HN 0.438 nan 8.190 nan 0.000 0.447 178 A N -0.378 122.424 122.820 -0.030 0.000 1.865 178 A HA -0.224 4.098 4.320 0.004 0.000 0.217 178 A C 2.053 179.527 177.584 -0.183 0.000 1.191 178 A CA 2.105 54.060 52.037 -0.137 0.000 0.623 178 A CB -0.804 18.037 19.000 -0.265 0.000 0.826 178 A HN 0.455 nan 8.150 nan 0.000 0.444 179 F N 0.215 120.121 119.950 -0.074 0.000 2.134 179 F HA -0.114 4.415 4.527 0.003 0.000 0.299 179 F C 2.523 178.271 175.800 -0.086 0.000 1.097 179 F CA 1.866 59.818 58.000 -0.080 0.000 1.264 179 F CB -0.340 38.609 39.000 -0.084 0.000 1.001 179 F HN 0.331 nan 8.300 nan 0.000 0.479 180 E N -0.899 119.364 120.200 0.106 0.000 2.107 180 E HA -0.130 4.222 4.350 0.004 0.000 0.191 180 E C 2.092 178.673 176.600 -0.031 0.000 0.982 180 E CA 1.614 58.028 56.400 0.024 0.000 0.809 180 E CB -0.328 29.381 29.700 0.016 0.000 0.756 180 E HN 0.301 nan 8.360 nan 0.000 0.459 181 T N 1.017 115.566 114.554 -0.009 0.000 2.821 181 T HA -0.103 4.249 4.350 0.004 0.000 0.267 181 T C 2.014 176.701 174.700 -0.022 0.000 1.046 181 T CA 1.054 63.168 62.100 0.023 0.000 1.139 181 T CB -0.152 68.780 68.868 0.107 0.000 0.871 181 T HN 0.225 nan 8.240 nan 0.000 0.454 182 A N 2.079 124.830 122.820 -0.114 0.000 1.877 182 A HA -0.123 4.199 4.320 0.004 0.000 0.216 182 A C 2.261 179.703 177.584 -0.237 0.000 1.186 182 A CA 2.002 53.877 52.037 -0.270 0.000 0.620 182 A CB -0.550 18.247 19.000 -0.339 0.000 0.822 182 A HN 0.348 nan 8.150 nan 0.000 0.443 183 R N 0.450 120.871 120.500 -0.133 0.000 2.120 183 R HA -0.105 4.237 4.340 0.004 0.000 0.234 183 R C 2.050 178.261 176.300 -0.147 0.000 1.123 183 R CA 2.184 58.221 56.100 -0.104 0.000 0.975 183 R CB -0.497 29.774 30.300 -0.048 0.000 0.866 183 R HN 0.581 nan 8.270 nan 0.000 0.446 184 K N -1.028 119.244 120.400 -0.213 0.000 2.026 184 K HA -0.168 4.155 4.320 0.004 0.000 0.208 184 K C 0.965 177.298 176.600 -0.445 0.000 1.048 184 K CA 1.591 57.652 56.287 -0.377 0.000 0.929 184 K CB -0.155 32.001 32.500 -0.572 0.000 0.713 184 K HN 0.277 nan 8.250 nan 0.000 0.439 185 Y N -0.880 119.348 120.300 -0.119 0.000 2.466 185 Y HA 0.277 4.829 4.550 0.003 0.000 0.272 185 Y C 1.504 177.320 175.900 -0.140 0.000 1.169 185 Y CA 0.260 58.286 58.100 -0.123 0.000 1.285 185 Y CB 0.632 39.011 38.460 -0.135 0.000 1.078 185 Y HN 0.167 nan 8.280 nan 0.000 0.523 186 A N -0.476 122.302 122.820 -0.070 0.000 2.382 186 A HA 0.578 4.900 4.320 0.004 0.000 0.228 186 A C 1.225 178.817 177.584 0.013 0.000 1.217 186 A CA 0.445 52.448 52.037 -0.057 0.000 0.923 186 A CB -0.323 18.521 19.000 -0.260 0.000 0.979 186 A HN 0.371 nan 8.150 nan 0.000 0.515 187 G N -2.213 106.576 108.800 -0.019 0.000 2.692 187 G HA2 0.295 4.257 3.960 0.004 0.000 0.686 187 G HA3 0.295 4.257 3.960 0.004 0.000 0.686 187 G C 0.277 175.178 174.900 0.001 0.000 1.243 187 G CA 0.342 45.441 45.100 -0.001 0.000 0.782 187 G HN 1.118 nan 8.290 nan 0.000 0.625 188 E N -0.116 120.082 120.200 -0.003 0.000 2.463 188 E HA -0.026 4.326 4.350 0.004 0.000 0.201 188 E C 1.754 178.368 176.600 0.023 0.000 1.045 188 E CA 2.158 58.558 56.400 -0.000 0.000 0.872 188 E CB -0.441 29.255 29.700 -0.007 0.000 0.797 188 E HN 1.003 nan 8.360 nan 0.000 0.538 189 D N -1.457 118.969 120.400 0.044 0.000 2.369 189 D HA 0.413 5.055 4.640 0.004 0.000 0.211 189 D C 0.729 177.094 176.300 0.109 0.000 1.077 189 D CA 0.379 54.419 54.000 0.066 0.000 0.842 189 D CB -0.017 40.820 40.800 0.063 0.000 0.947 189 D HN 0.436 nan 8.370 nan 0.000 0.509 190 A N 0.929 123.825 122.820 0.127 0.000 2.401 190 A HA 0.370 4.692 4.320 0.004 0.000 0.259 190 A C 0.310 178.033 177.584 0.233 0.000 1.103 190 A CA -0.472 51.700 52.037 0.226 0.000 0.789 190 A CB 0.505 19.633 19.000 0.214 0.000 1.035 190 A HN -0.103 nan 8.150 nan 0.000 0.491 191 K N 3.033 123.635 120.400 0.338 0.000 2.267 191 K HA 0.363 4.685 4.320 0.004 0.000 0.282 191 K C -0.834 176.037 176.600 0.451 0.000 1.078 191 K CA 0.188 56.665 56.287 0.317 0.000 0.903 191 K CB 0.700 33.442 32.500 0.404 0.000 1.111 191 K HN 0.600 nan 8.250 nan 0.000 0.475 192 L N 4.200 125.574 121.223 0.251 0.000 2.275 192 L HA 0.476 4.818 4.340 0.004 0.000 0.288 192 L C -0.233 176.788 176.870 0.253 0.000 1.046 192 L CA -0.681 54.373 54.840 0.356 0.000 0.805 192 L CB 0.209 42.477 42.059 0.350 0.000 1.193 192 L HN 0.294 nan 8.230 nan 0.000 0.426 193 F N 3.100 123.246 119.950 0.327 0.000 2.538 193 F HA 0.560 5.089 4.527 0.003 0.000 0.325 193 F C 0.057 176.035 175.800 0.295 0.000 1.066 193 F CA -0.750 57.394 58.000 0.241 0.000 0.946 193 F CB 2.156 41.226 39.000 0.116 0.000 1.199 193 F HN 0.273 nan 8.300 nan 0.000 0.473 194 I N 2.653 123.456 120.570 0.387 0.000 2.362 194 I HA 0.445 4.617 4.170 0.004 0.000 0.289 194 I C -1.288 174.886 176.117 0.095 0.000 0.994 194 I CA -0.343 61.127 61.300 0.282 0.000 1.158 194 I CB 0.890 39.003 38.000 0.188 0.000 1.315 194 I HN 0.625 nan 8.210 nan 0.000 0.451 195 N N 5.528 124.261 118.700 0.056 0.000 2.361 195 N HA 0.530 5.272 4.740 0.004 0.000 0.302 195 N C -1.553 173.924 175.510 -0.054 0.000 1.074 195 N CA -0.268 52.762 53.050 -0.033 0.000 0.850 195 N CB 1.329 39.803 38.487 -0.021 0.000 1.228 195 N HN 0.645 nan 8.380 nan 0.000 0.491 196 D N -0.161 120.185 120.400 -0.091 0.000 2.725 196 D HA 0.197 4.839 4.640 0.004 0.000 0.292 196 D C -1.463 174.844 176.300 0.011 0.000 1.288 196 D CA -0.290 53.684 54.000 -0.043 0.000 0.784 196 D CB 0.779 41.510 40.800 -0.114 0.000 1.308 196 D HN 0.423 nan 8.370 nan 0.000 0.429 197 Y N -0.352 119.959 120.300 0.018 0.000 2.567 197 Y HA 0.563 5.115 4.550 0.004 0.000 0.333 197 Y C 0.587 176.535 175.900 0.079 0.000 1.106 197 Y CA -0.914 57.220 58.100 0.057 0.000 1.157 197 Y CB 0.506 39.046 38.460 0.133 0.000 1.277 197 Y HN 0.284 nan 8.280 nan 0.000 0.490 198 N N -0.738 118.092 118.700 0.216 0.000 2.747 198 N HA -0.202 4.540 4.740 0.004 0.000 0.249 198 N C 0.574 176.101 175.510 0.028 0.000 1.107 198 N CA 1.366 54.495 53.050 0.132 0.000 0.707 198 N CB -1.795 36.818 38.487 0.209 0.000 1.054 198 N HN 0.982 nan 8.380 nan 0.000 0.555 199 T N -3.682 110.900 114.554 0.047 0.000 3.160 199 T HA 0.026 4.378 4.350 0.004 0.000 0.257 199 T C 1.168 175.959 174.700 0.151 0.000 1.147 199 T CA 0.995 63.156 62.100 0.101 0.000 1.064 199 T CB 0.118 69.043 68.868 0.096 0.000 0.949 199 T HN 0.242 nan 8.240 nan 0.000 0.526 200 E N 1.117 121.337 120.200 0.034 0.000 2.452 200 E HA 0.228 4.580 4.350 0.004 0.000 0.197 200 E C 0.728 177.270 176.600 -0.095 0.000 1.022 200 E CA -0.041 56.329 56.400 -0.050 0.000 0.890 200 E CB 0.544 30.136 29.700 -0.179 0.000 0.918 200 E HN 0.657 nan 8.360 nan 0.000 0.496 201 V N -0.667 119.210 119.914 -0.061 0.000 2.581 201 V HA 0.595 4.717 4.120 0.004 0.000 0.303 201 V C 0.199 176.294 176.094 0.003 0.000 1.041 201 V CA -1.010 61.276 62.300 -0.024 0.000 0.907 201 V CB 1.507 33.368 31.823 0.063 0.000 0.994 201 V HN 0.116 nan 8.190 nan 0.000 0.442 202 T N 1.822 116.367 114.554 -0.015 0.000 2.904 202 T HA 0.489 4.841 4.350 0.004 0.000 0.290 202 T C -0.895 173.799 174.700 -0.009 0.000 1.018 202 T CA -0.716 61.358 62.100 -0.043 0.000 1.075 202 T CB 1.118 69.948 68.868 -0.063 0.000 0.986 202 T HN 0.784 nan 8.240 nan 0.000 0.523 203 P HA 0.091 nan 4.420 nan 0.000 0.230 203 P C 1.342 178.515 177.300 -0.211 0.000 1.168 203 P CA 0.295 63.286 63.100 -0.182 0.000 0.793 203 P CB 0.241 31.813 31.700 -0.213 0.000 0.851 204 K N 0.904 121.292 120.400 -0.021 0.000 2.052 204 K HA -0.226 4.096 4.320 0.004 0.000 0.215 204 K C 2.517 179.151 176.600 0.055 0.000 1.053 204 K CA 1.537 57.861 56.287 0.061 0.000 0.934 204 K CB -0.241 32.279 32.500 0.032 0.000 0.717 204 K HN -0.141 nan 8.250 nan 0.000 0.450 205 R N 0.752 121.271 120.500 0.033 0.000 2.103 205 R HA -0.183 4.159 4.340 0.004 0.000 0.242 205 R C 1.307 177.658 176.300 0.085 0.000 1.142 205 R CA 2.253 58.407 56.100 0.090 0.000 0.960 205 R CB -0.446 29.871 30.300 0.029 0.000 0.858 205 R HN 0.340 nan 8.270 nan 0.000 0.439 206 D N -0.423 119.954 120.400 -0.038 0.000 2.144 206 D HA -0.126 4.516 4.640 0.004 0.000 0.200 206 D C 1.947 178.298 176.300 0.085 0.000 0.978 206 D CA 0.929 54.913 54.000 -0.027 0.000 0.833 206 D CB -0.403 40.311 40.800 -0.143 0.000 0.961 206 D HN 0.388 nan 8.370 nan 0.000 0.470 207 H N 0.392 119.515 119.070 0.088 0.000 2.353 207 H HA -0.081 4.477 4.556 0.003 0.000 0.300 207 H C 2.211 177.597 175.328 0.096 0.000 1.090 207 H CA 0.556 56.647 56.048 0.071 0.000 1.327 207 H CB -0.533 29.248 29.762 0.032 0.000 1.383 207 H HN 0.121 nan 8.280 nan 0.000 0.508 208 L N 0.387 121.766 121.223 0.259 0.000 2.046 208 L HA -0.195 4.147 4.340 0.004 0.000 0.208 208 L C 2.373 179.435 176.870 0.320 0.000 1.077 208 L CA 1.510 56.489 54.840 0.231 0.000 0.747 208 L CB -0.979 41.215 42.059 0.225 0.000 0.896 208 L HN 0.124 nan 8.230 nan 0.000 0.432 209 Y N 0.525 120.966 120.300 0.235 0.000 2.165 209 Y HA -0.267 4.285 4.550 0.003 0.000 0.286 209 Y C 2.367 178.313 175.900 0.078 0.000 1.155 209 Y CA 2.150 60.337 58.100 0.145 0.000 1.164 209 Y CB -0.314 38.086 38.460 -0.101 0.000 0.978 209 Y HN 0.379 nan 8.280 nan 0.000 0.513 210 N N 0.109 118.861 118.700 0.087 0.000 2.216 210 N HA -0.136 4.606 4.740 0.004 0.000 0.183 210 N C 1.867 177.353 175.510 -0.039 0.000 1.017 210 N CA 1.231 54.269 53.050 -0.019 0.000 0.861 210 N CB -0.703 37.834 38.487 0.083 0.000 0.986 210 N HN 0.406 nan 8.380 nan 0.000 0.428 211 L N 1.610 122.844 121.223 0.017 0.000 1.994 211 L HA -0.126 4.217 4.340 0.004 0.000 0.208 211 L C 2.230 179.058 176.870 -0.071 0.000 1.071 211 L CA 1.396 56.228 54.840 -0.014 0.000 0.745 211 L CB -0.854 41.212 42.059 0.011 0.000 0.892 211 L HN 0.098 nan 8.230 nan 0.000 0.431 212 V N -2.573 117.298 119.914 -0.072 0.000 2.407 212 V HA -0.288 3.834 4.120 0.004 0.000 0.248 212 V C 2.372 178.365 176.094 -0.167 0.000 1.055 212 V CA 1.958 64.179 62.300 -0.132 0.000 1.049 212 V CB -1.251 30.525 31.823 -0.079 0.000 0.662 212 V HN 0.686 nan 8.190 nan 0.000 0.455 213 Q N -0.023 119.651 119.800 -0.210 0.000 2.050 213 Q HA -0.234 4.108 4.340 0.004 0.000 0.202 213 Q C 2.163 178.068 176.000 -0.158 0.000 0.980 213 Q CA 2.213 57.872 55.803 -0.240 0.000 0.840 213 Q CB -0.149 28.370 28.738 -0.365 0.000 0.898 213 Q HN 0.712 nan 8.270 nan 0.000 0.424 214 D N 0.137 120.462 120.400 -0.125 0.000 2.117 214 D HA -0.134 4.508 4.640 0.004 0.000 0.198 214 D C 1.972 178.216 176.300 -0.093 0.000 0.982 214 D CA 0.916 54.863 54.000 -0.087 0.000 0.828 214 D CB -0.107 40.660 40.800 -0.056 0.000 0.967 214 D HN 0.280 nan 8.370 nan 0.000 0.464 215 L N 0.361 121.515 121.223 -0.116 0.000 2.093 215 L HA -0.112 4.230 4.340 0.004 0.000 0.208 215 L C 2.611 179.392 176.870 -0.148 0.000 1.085 215 L CA 0.489 55.248 54.840 -0.136 0.000 0.755 215 L CB -0.321 41.624 42.059 -0.189 0.000 0.904 215 L HN 0.038 nan 8.230 nan 0.000 0.435 216 L N -0.198 120.930 121.223 -0.159 0.000 2.017 216 L HA -0.211 4.131 4.340 0.004 0.000 0.208 216 L C 2.878 179.684 176.870 -0.107 0.000 1.073 216 L CA 1.252 56.005 54.840 -0.145 0.000 0.745 216 L CB -0.684 41.290 42.059 -0.142 0.000 0.894 216 L HN 0.255 nan 8.230 nan 0.000 0.432 217 A N -0.724 122.038 122.820 -0.096 0.000 2.024 217 A HA -0.215 4.107 4.320 0.004 0.000 0.220 217 A C 1.620 179.167 177.584 -0.062 0.000 1.164 217 A CA 1.805 53.799 52.037 -0.073 0.000 0.643 217 A CB -0.383 18.577 19.000 -0.066 0.000 0.806 217 A HN 0.374 nan 8.150 nan 0.000 0.451 218 D N -1.336 119.023 120.400 -0.067 0.000 2.325 218 D HA 0.284 4.927 4.640 0.004 0.000 0.225 218 D C 1.330 177.596 176.300 -0.057 0.000 1.096 218 D CA 0.954 54.921 54.000 -0.055 0.000 0.844 218 D CB 0.048 40.819 40.800 -0.050 0.000 0.925 218 D HN 0.565 nan 8.370 nan 0.000 0.513 219 G N 0.466 109.225 108.800 -0.069 0.000 2.159 219 G HA2 -0.306 3.656 3.960 0.004 0.000 0.256 219 G HA3 -0.306 3.656 3.960 0.004 0.000 0.256 219 G C 0.538 175.390 174.900 -0.080 0.000 0.977 219 G CA 0.230 45.289 45.100 -0.067 0.000 0.652 219 G HN 0.295 nan 8.290 nan 0.000 0.531 220 V N 2.690 122.542 119.914 -0.104 0.000 2.599 220 V HA 0.301 4.423 4.120 0.004 0.000 0.300 220 V C -0.914 175.075 176.094 -0.174 0.000 1.034 220 V CA -0.342 61.882 62.300 -0.127 0.000 1.115 220 V CB 0.895 32.612 31.823 -0.176 0.000 0.934 220 V HN 0.323 nan 8.190 nan 0.000 0.485 221 P HA 0.364 nan 4.420 nan 0.000 0.273 221 P C -0.736 176.443 177.300 -0.202 0.000 1.428 221 P CA 0.196 63.232 63.100 -0.107 0.000 0.995 221 P CB 0.235 31.926 31.700 -0.015 0.000 1.286 222 I N 3.216 123.588 120.570 -0.330 0.000 2.439 222 I HA 0.220 4.392 4.170 0.004 0.000 0.285 222 I C 0.718 176.665 176.117 -0.284 0.000 1.021 222 I CA -0.469 60.554 61.300 -0.461 0.000 1.091 222 I CB 2.380 39.939 38.000 -0.734 0.000 1.242 222 I HN 0.107 nan 8.210 nan 0.000 0.439 223 D N 4.224 124.465 120.400 -0.265 0.000 2.324 223 D HA 0.186 4.828 4.640 0.004 0.000 0.212 223 D C 0.803 176.813 176.300 -0.484 0.000 0.984 223 D CA 0.585 54.400 54.000 -0.309 0.000 0.885 223 D CB 1.276 41.925 40.800 -0.251 0.000 0.996 223 D HN 0.684 nan 8.370 nan 0.000 0.505 224 G N -0.224 108.109 108.800 -0.779 0.000 2.649 224 G HA2 0.458 4.420 3.960 0.004 0.000 0.290 224 G HA3 0.458 4.420 3.960 0.004 0.000 0.290 224 G C -1.663 172.984 174.900 -0.421 0.000 1.426 224 G CA -0.439 44.189 45.100 -0.786 0.000 0.794 224 G HN -0.075 nan 8.290 nan 0.000 0.483 225 V N 0.078 119.916 119.914 -0.126 0.000 2.459 225 V HA 0.725 4.847 4.120 0.004 0.000 0.295 225 V C 0.725 176.819 176.094 0.000 0.000 1.029 225 V CA -0.165 62.002 62.300 -0.221 0.000 0.874 225 V CB 1.613 32.930 31.823 -0.843 0.000 0.985 225 V HN 1.101 nan 8.190 nan 0.000 0.438 226 G N 3.062 111.838 108.800 -0.040 0.000 2.347 226 G HA2 0.445 4.407 3.960 0.004 0.000 0.314 226 G HA3 0.445 4.407 3.960 0.004 0.000 0.314 226 G C -0.376 174.352 174.900 -0.286 0.000 1.126 226 G CA -0.386 44.651 45.100 -0.105 0.000 0.929 226 G HN 0.765 nan 8.290 nan 0.000 0.441 227 H N 2.904 121.884 119.070 -0.149 0.000 2.690 227 H HA 0.135 4.693 4.556 0.003 0.000 0.289 227 H C 0.757 175.966 175.328 -0.199 0.000 1.089 227 H CA -0.138 55.822 56.048 -0.147 0.000 1.299 227 H CB 1.994 31.676 29.762 -0.133 0.000 1.405 227 H HN 0.646 nan 8.280 nan 0.000 0.463 228 Q N 2.872 122.601 119.800 -0.118 0.000 2.135 228 Q HA -0.088 4.254 4.340 0.004 0.000 0.204 228 Q C 1.099 176.876 176.000 -0.371 0.000 0.981 228 Q CA 1.134 56.759 55.803 -0.297 0.000 0.856 228 Q CB 0.117 28.717 28.738 -0.231 0.000 0.902 228 Q HN 0.885 nan 8.270 nan 0.000 0.425 229 A N 1.147 123.870 122.820 -0.162 0.000 2.791 229 A HA -0.175 4.147 4.320 0.004 0.000 0.292 229 A C -0.671 176.845 177.584 -0.114 0.000 1.487 229 A CA 0.463 52.434 52.037 -0.110 0.000 0.760 229 A CB -2.281 16.653 19.000 -0.109 0.000 1.031 229 A HN 0.492 nan 8.150 nan 0.000 0.503 230 H N 0.284 119.427 119.070 0.122 0.000 3.092 230 H HA 0.418 4.976 4.556 0.003 0.000 0.263 230 H C 0.916 176.362 175.328 0.197 0.000 1.611 230 H CA 0.926 57.081 56.048 0.179 0.000 1.457 230 H CB -0.342 29.540 29.762 0.200 0.000 1.731 230 H HN 0.827 nan 8.280 nan 0.000 0.532 231 I N -0.912 119.795 120.570 0.228 0.000 3.205 231 I HA 0.471 4.643 4.170 0.004 0.000 0.310 231 I C -0.127 176.128 176.117 0.229 0.000 1.089 231 I CA -1.201 60.242 61.300 0.239 0.000 1.023 231 I CB 1.616 39.660 38.000 0.072 0.000 1.269 231 I HN 0.136 nan 8.210 nan 0.000 0.512 232 Q N 0.193 120.155 119.800 0.271 0.000 2.712 232 Q HA 0.493 4.835 4.340 0.004 0.000 0.267 232 Q C 0.664 176.720 176.000 0.095 0.000 1.062 232 Q CA -0.804 55.110 55.803 0.184 0.000 0.888 232 Q CB 2.469 31.351 28.738 0.240 0.000 1.374 232 Q HN 0.618 nan 8.270 nan 0.000 0.498 233 I N 0.760 121.363 120.570 0.054 0.000 2.315 233 I HA -0.191 3.981 4.170 0.004 0.000 0.248 233 I C 1.004 177.144 176.117 0.039 0.000 1.117 233 I CA 1.311 62.620 61.300 0.015 0.000 1.404 233 I CB -0.012 37.986 38.000 -0.003 0.000 1.071 233 I HN 0.700 nan 8.210 nan 0.000 0.419 234 D N -2.176 118.281 120.400 0.094 0.000 2.469 234 D HA -0.015 4.627 4.640 0.004 0.000 0.215 234 D C -0.172 176.249 176.300 0.203 0.000 1.154 234 D CA -0.214 53.850 54.000 0.107 0.000 0.832 234 D CB 0.176 41.032 40.800 0.093 0.000 1.008 234 D HN 0.291 nan 8.370 nan 0.000 0.506 235 W N 1.216 122.510 121.300 -0.010 0.000 3.425 235 W HA 0.425 5.087 4.660 0.003 0.000 0.318 235 W C -3.074 173.445 176.519 -0.001 0.000 1.201 235 W CA -1.524 55.821 57.345 0.000 0.000 1.212 235 W CB 1.954 31.426 29.460 0.020 0.000 1.355 235 W HN -0.341 nan 8.180 nan 0.000 0.515 236 P HA 0.235 nan 4.420 nan 0.000 0.277 236 P C -0.068 177.019 177.300 -0.354 0.000 1.276 236 P CA 0.015 62.550 63.100 -0.943 0.000 0.788 236 P CB 0.628 31.740 31.700 -0.980 0.000 1.114 237 T N -2.203 112.186 114.554 -0.274 0.000 2.849 237 T HA 0.205 4.557 4.350 0.004 0.000 0.284 237 T C 1.468 176.072 174.700 -0.160 0.000 1.004 237 T CA -0.480 61.532 62.100 -0.148 0.000 1.021 237 T CB 0.011 68.822 68.868 -0.094 0.000 1.013 237 T HN 0.054 nan 8.240 nan 0.000 0.527 238 I N 0.844 121.339 120.570 -0.124 0.000 2.163 238 I HA -0.133 4.039 4.170 0.004 0.000 0.243 238 I C 2.291 178.336 176.117 -0.120 0.000 1.085 238 I CA 1.666 62.886 61.300 -0.132 0.000 1.347 238 I CB -1.415 36.522 38.000 -0.104 0.000 1.044 238 I HN 0.851 nan 8.210 nan 0.000 0.408 239 D N 0.595 120.936 120.400 -0.097 0.000 2.123 239 D HA -0.208 4.434 4.640 0.004 0.000 0.196 239 D C 2.142 178.380 176.300 -0.105 0.000 0.992 239 D CA 1.331 55.279 54.000 -0.087 0.000 0.833 239 D CB 0.144 40.902 40.800 -0.070 0.000 0.954 239 D HN 0.369 nan 8.370 nan 0.000 0.455 240 E N -0.365 119.759 120.200 -0.127 0.000 2.077 240 E HA -0.137 4.215 4.350 0.004 0.000 0.193 240 E C 2.307 178.820 176.600 -0.145 0.000 0.989 240 E CA 0.640 56.954 56.400 -0.144 0.000 0.800 240 E CB -0.004 29.582 29.700 -0.191 0.000 0.746 240 E HN 0.435 nan 8.360 nan 0.000 0.452 241 I N 0.788 121.261 120.570 -0.163 0.000 2.226 241 I HA -0.274 3.898 4.170 0.004 0.000 0.245 241 I C 2.762 178.803 176.117 -0.127 0.000 1.100 241 I CA 1.012 62.218 61.300 -0.156 0.000 1.374 241 I CB -0.281 37.615 38.000 -0.173 0.000 1.057 241 I HN 0.054 nan 8.210 nan 0.000 0.413 242 R N 0.786 121.219 120.500 -0.111 0.000 2.070 242 R HA -0.171 4.171 4.340 0.004 0.000 0.233 242 R C 2.316 178.569 176.300 -0.078 0.000 1.137 242 R CA 2.301 58.351 56.100 -0.083 0.000 0.945 242 R CB -0.452 29.805 30.300 -0.072 0.000 0.845 242 R HN 0.221 nan 8.270 nan 0.000 0.430 243 T N 0.191 114.689 114.554 -0.092 0.000 2.665 243 T HA -0.209 4.144 4.350 0.004 0.000 0.268 243 T C 1.866 176.490 174.700 -0.125 0.000 1.035 243 T CA 1.847 63.881 62.100 -0.110 0.000 1.151 243 T CB -0.414 68.381 68.868 -0.122 0.000 0.862 243 T HN 0.348 nan 8.240 nan 0.000 0.438 244 S N 0.387 116.034 115.700 -0.088 0.000 2.356 244 S HA -0.062 4.410 4.470 0.004 0.000 0.223 244 S C 2.147 176.811 174.600 0.107 0.000 1.032 244 S CA 1.228 59.420 58.200 -0.014 0.000 1.005 244 S CB -0.372 62.909 63.200 0.134 0.000 0.867 244 S HN 0.410 nan 8.310 nan 0.000 0.449 245 M N 0.626 120.263 119.600 0.061 0.000 2.175 245 M HA -0.088 4.395 4.480 0.004 0.000 0.264 245 M C 2.217 178.573 176.300 0.093 0.000 1.063 245 M CA 1.483 56.848 55.300 0.109 0.000 1.119 245 M CB -0.523 32.043 32.600 -0.057 0.000 1.377 245 M HN 0.414 nan 8.290 nan 0.000 0.415 246 E N 0.218 120.419 120.200 0.002 0.000 2.110 246 E HA -0.185 4.167 4.350 0.004 0.000 0.193 246 E C 1.998 178.571 176.600 -0.045 0.000 0.988 246 E CA 1.269 57.660 56.400 -0.015 0.000 0.804 246 E CB -0.105 29.567 29.700 -0.045 0.000 0.745 246 E HN 0.499 nan 8.360 nan 0.000 0.458 247 M N -0.304 119.204 119.600 -0.153 0.000 2.080 247 M HA -0.167 4.315 4.480 0.004 0.000 0.260 247 M C 1.847 178.050 176.300 -0.163 0.000 1.068 247 M CA 1.547 56.665 55.300 -0.303 0.000 1.109 247 M CB -0.221 31.973 32.600 -0.676 0.000 1.342 247 M HN 0.096 nan 8.290 nan 0.000 0.405 248 F N -0.072 119.960 119.950 0.137 0.000 2.259 248 F HA -0.011 4.518 4.527 0.003 0.000 0.298 248 F C 2.577 178.432 175.800 0.092 0.000 1.088 248 F CA 1.042 59.134 58.000 0.153 0.000 1.358 248 F CB -1.063 38.026 39.000 0.148 0.000 1.040 248 F HN 0.103 nan 8.300 nan 0.000 0.505 249 A N 0.286 123.235 122.820 0.216 0.000 1.969 249 A HA -0.019 4.303 4.320 0.004 0.000 0.218 249 A C 2.565 180.204 177.584 0.092 0.000 1.169 249 A CA 1.549 53.666 52.037 0.133 0.000 0.635 249 A CB -1.529 17.529 19.000 0.096 0.000 0.810 249 A HN 0.383 nan 8.150 nan 0.000 0.445 250 G N -0.436 108.412 108.800 0.079 0.000 2.470 250 G HA2 -0.075 3.887 3.960 0.004 0.000 0.220 250 G HA3 -0.075 3.887 3.960 0.004 0.000 0.220 250 G C 1.244 176.185 174.900 0.069 0.000 1.121 250 G CA 0.839 45.975 45.100 0.060 0.000 0.766 250 G HN 0.464 nan 8.290 nan 0.000 0.553 251 L N 0.237 121.516 121.223 0.094 0.000 2.611 251 L HA 0.276 4.618 4.340 0.004 0.000 0.229 251 L C 1.805 178.690 176.870 0.025 0.000 1.137 251 L CA 0.306 55.175 54.840 0.047 0.000 0.901 251 L CB -0.017 42.066 42.059 0.041 0.000 1.098 251 L HN 0.321 nan 8.230 nan 0.000 0.456 252 G N 0.882 109.706 108.800 0.040 0.000 2.160 252 G HA2 -0.259 3.703 3.960 0.004 0.000 0.244 252 G HA3 -0.259 3.703 3.960 0.004 0.000 0.244 252 G C -0.050 174.855 174.900 0.010 0.000 1.022 252 G CA -0.072 45.040 45.100 0.020 0.000 0.741 252 G HN 0.246 nan 8.290 nan 0.000 0.508 253 L N -0.195 121.051 121.223 0.039 0.000 2.334 253 L HA 0.623 4.966 4.340 0.004 0.000 0.272 253 L C 0.267 177.159 176.870 0.036 0.000 1.020 253 L CA -1.122 53.720 54.840 0.002 0.000 0.812 253 L CB 1.429 43.497 42.059 0.015 0.000 1.264 253 L HN 0.162 nan 8.230 nan 0.000 0.439 254 D N 1.036 121.423 120.400 -0.021 0.000 2.283 254 D HA 0.225 4.867 4.640 0.004 0.000 0.248 254 D C -0.774 175.625 176.300 0.164 0.000 1.072 254 D CA -0.156 53.887 54.000 0.071 0.000 0.929 254 D CB 0.869 41.718 40.800 0.082 0.000 1.182 254 D HN 0.333 nan 8.370 nan 0.000 0.433 255 N N 2.115 120.945 118.700 0.216 0.000 2.384 255 N HA 0.382 5.125 4.740 0.004 0.000 0.301 255 N C -0.948 174.677 175.510 0.192 0.000 1.133 255 N CA -0.520 52.685 53.050 0.258 0.000 0.853 255 N CB 1.829 40.419 38.487 0.172 0.000 1.241 255 N HN 0.469 nan 8.380 nan 0.000 0.502 256 Q N 0.543 120.431 119.800 0.147 0.000 2.320 256 Q HA 0.343 4.685 4.340 0.004 0.000 0.272 256 Q C -1.322 174.581 176.000 -0.163 0.000 1.023 256 Q CA -0.709 55.030 55.803 -0.107 0.000 0.855 256 Q CB 2.803 31.376 28.738 -0.275 0.000 1.367 256 Q HN 0.246 nan 8.270 nan 0.000 0.406 257 V N 2.286 121.984 119.914 -0.360 0.000 2.368 257 V HA 0.136 4.258 4.120 0.004 0.000 0.266 257 V C 1.111 177.017 176.094 -0.313 0.000 1.045 257 V CA 0.358 62.434 62.300 -0.374 0.000 0.899 257 V CB 0.873 32.303 31.823 -0.655 0.000 1.006 257 V HN 1.046 nan 8.190 nan 0.000 0.470 258 T N 0.661 115.065 114.554 -0.249 0.000 3.040 258 T HA 0.189 4.541 4.350 0.004 0.000 0.252 258 T C 0.642 175.252 174.700 -0.150 0.000 1.064 258 T CA 0.149 62.116 62.100 -0.222 0.000 1.110 258 T CB 0.181 68.894 68.868 -0.259 0.000 0.921 258 T HN 0.623 nan 8.240 nan 0.000 0.480 259 E N 1.009 121.061 120.200 -0.248 0.000 3.729 259 E HA 0.332 4.684 4.350 0.004 0.000 0.195 259 E C -1.078 175.421 176.600 -0.169 0.000 1.005 259 E CA -0.494 55.788 56.400 -0.197 0.000 1.356 259 E CB 0.725 29.905 29.700 -0.866 0.000 1.138 259 E HN 0.218 nan 8.360 nan 0.000 0.450 260 L N 2.897 124.107 121.223 -0.021 0.000 2.499 260 L HA 0.115 4.457 4.340 0.004 0.000 0.273 260 L C -0.696 176.447 176.870 0.455 0.000 1.195 260 L CA 0.694 55.582 54.840 0.080 0.000 0.882 260 L CB 0.113 42.127 42.059 -0.075 0.000 1.133 260 L HN 0.166 nan 8.230 nan 0.000 0.483 261 D N 2.953 123.590 120.400 0.395 0.000 2.886 261 D HA 0.324 4.966 4.640 0.004 0.000 0.216 261 D C -1.340 175.116 176.300 0.260 0.000 1.256 261 D CA -0.518 53.752 54.000 0.450 0.000 0.844 261 D CB 1.148 42.238 40.800 0.482 0.000 1.669 261 D HN 0.194 nan 8.370 nan 0.000 0.513 262 V N 1.334 121.358 119.914 0.182 0.000 2.277 262 V HA 0.452 4.574 4.120 0.004 0.000 0.269 262 V C 0.590 176.703 176.094 0.032 0.000 1.036 262 V CA -0.674 61.648 62.300 0.037 0.000 0.821 262 V CB 0.688 32.403 31.823 -0.180 0.000 1.052 262 V HN 0.720 nan 8.190 nan 0.000 0.462 263 S N 3.881 119.606 115.700 0.041 0.000 2.579 263 S HA 0.302 4.775 4.470 0.004 0.000 0.275 263 S C 1.037 175.556 174.600 -0.135 0.000 1.345 263 S CA -0.312 57.873 58.200 -0.024 0.000 1.031 263 S CB 0.644 63.876 63.200 0.053 0.000 0.892 263 S HN 0.622 nan 8.310 nan 0.000 0.529 264 L N 2.463 123.455 121.223 -0.385 0.000 2.558 264 L HA 0.189 4.531 4.340 0.004 0.000 0.225 264 L C -0.412 176.120 176.870 -0.565 0.000 1.128 264 L CA 0.136 54.643 54.840 -0.555 0.000 0.868 264 L CB -0.225 41.339 42.059 -0.825 0.000 1.006 264 L HN 0.617 nan 8.230 nan 0.000 0.454 265 Y N -0.955 119.341 120.300 -0.008 0.000 2.650 265 Y HA 0.659 5.211 4.550 0.003 0.000 0.331 265 Y C 0.984 176.868 175.900 -0.026 0.000 1.082 265 Y CA -1.069 57.006 58.100 -0.040 0.000 1.171 265 Y CB 0.166 38.574 38.460 -0.087 0.000 1.326 265 Y HN -0.202 nan 8.280 nan 0.000 0.513 266 G N -0.733 108.139 108.800 0.121 0.000 2.630 266 G HA2 0.252 4.214 3.960 0.004 0.000 0.223 266 G HA3 0.252 4.214 3.960 0.004 0.000 0.223 266 G C -1.673 173.248 174.900 0.035 0.000 1.434 266 G CA -0.504 44.615 45.100 0.031 0.000 1.057 266 G HN 0.626 nan 8.290 nan 0.000 0.570 267 W N 1.465 122.617 121.300 -0.247 0.000 2.900 267 W HA 0.432 5.094 4.660 0.003 0.000 0.336 267 W C -2.088 174.241 176.519 -0.318 0.000 1.064 267 W CA -1.544 55.614 57.345 -0.312 0.000 1.237 267 W CB 1.481 30.745 29.460 -0.328 0.000 1.391 267 W HN 0.444 nan 8.180 nan 0.000 0.468 268 P HA 0.175 nan 4.420 nan 0.000 0.272 268 P C -2.423 174.289 177.300 -0.980 0.000 1.240 268 P CA -0.841 61.040 63.100 -2.031 0.000 0.791 268 P CB 0.379 30.718 31.700 -2.268 0.000 0.978 269 P HA 0.141 nan 4.420 nan 0.000 0.235 269 P C -0.199 176.793 177.300 -0.514 0.000 1.765 269 P CA 0.404 63.255 63.100 -0.415 0.000 1.034 269 P CB 0.128 31.697 31.700 -0.219 0.000 1.984 270 R N 2.457 122.690 120.500 -0.445 0.000 2.628 270 R HA 0.503 4.845 4.340 0.004 0.000 0.288 270 R C -2.250 173.857 176.300 -0.322 0.000 0.980 270 R CA -1.672 54.195 56.100 -0.388 0.000 0.891 270 R CB 2.223 32.349 30.300 -0.290 0.000 1.188 270 R HN 0.241 nan 8.270 nan 0.000 0.450 271 P HA 0.371 nan 4.420 nan 0.000 0.288 271 P C -1.322 175.563 177.300 -0.691 0.000 1.267 271 P CA -0.547 62.300 63.100 -0.422 0.000 0.815 271 P CB 1.780 33.281 31.700 -0.333 0.000 0.989 272 A N 2.763 125.133 122.820 -0.751 0.000 2.295 272 A HA 0.585 4.907 4.320 0.004 0.000 0.318 272 A C -0.322 176.948 177.584 -0.523 0.000 1.134 272 A CA -0.695 50.716 52.037 -1.044 0.000 0.827 272 A CB 0.110 18.586 19.000 -0.874 0.000 1.136 272 A HN 0.459 nan 8.150 nan 0.000 0.493 273 F N 2.193 122.123 119.950 -0.033 0.000 2.484 273 F HA 0.246 4.775 4.527 0.004 0.000 0.360 273 F C -0.740 175.071 175.800 0.019 0.000 1.101 273 F CA -1.079 56.939 58.000 0.029 0.000 1.251 273 F CB 0.703 39.748 39.000 0.075 0.000 1.132 273 F HN 0.502 nan 8.300 nan 0.000 0.570 274 P HA -0.092 nan 4.420 nan 0.000 0.216 274 P C 0.252 177.634 177.300 0.137 0.000 1.153 274 P CA 1.459 64.621 63.100 0.104 0.000 0.848 274 P CB 0.026 31.771 31.700 0.075 0.000 0.787 275 T N -6.104 108.552 114.554 0.170 0.000 2.887 275 T HA 0.300 4.653 4.350 0.004 0.000 0.292 275 T C 0.455 175.275 174.700 0.201 0.000 1.087 275 T CA -0.718 61.488 62.100 0.176 0.000 1.009 275 T CB 1.037 69.991 68.868 0.142 0.000 1.203 275 T HN -0.183 nan 8.240 nan 0.000 0.518 276 Y N 0.943 121.314 120.300 0.119 0.000 2.181 276 Y HA -0.067 4.486 4.550 0.004 0.000 0.288 276 Y C 1.931 177.895 175.900 0.106 0.000 1.146 276 Y CA 2.100 60.278 58.100 0.129 0.000 1.164 276 Y CB -0.371 38.157 38.460 0.114 0.000 0.982 276 Y HN 0.713 nan 8.280 nan 0.000 0.515 277 D N -0.190 120.330 120.400 0.201 0.000 2.218 277 D HA -0.148 4.494 4.640 0.004 0.000 0.204 277 D C 2.020 178.322 176.300 0.004 0.000 0.976 277 D CA 1.231 55.296 54.000 0.108 0.000 0.853 277 D CB -0.448 40.419 40.800 0.111 0.000 0.939 277 D HN 0.448 nan 8.370 nan 0.000 0.481 278 A N 0.239 123.056 122.820 -0.005 0.000 2.206 278 A HA 0.042 4.364 4.320 0.004 0.000 0.211 278 A C 1.125 178.495 177.584 -0.356 0.000 1.158 278 A CA -0.052 51.955 52.037 -0.050 0.000 0.761 278 A CB -0.380 18.683 19.000 0.106 0.000 0.801 278 A HN 0.167 nan 8.150 nan 0.000 0.473 279 I N 2.725 123.008 120.570 -0.480 0.000 2.452 279 I HA 0.134 4.306 4.170 0.004 0.000 0.287 279 I C -1.943 173.824 176.117 -0.583 0.000 1.079 279 I CA -1.747 59.008 61.300 -0.909 0.000 1.387 279 I CB 0.837 38.371 38.000 -0.776 0.000 1.404 279 I HN 0.152 nan 8.210 nan 0.000 0.522 280 P HA 0.052 nan 4.420 nan 0.000 0.275 280 P C -0.071 177.127 177.300 -0.170 0.000 1.228 280 P CA -0.383 62.542 63.100 -0.292 0.000 0.786 280 P CB 0.992 32.550 31.700 -0.236 0.000 0.927 281 Q N 1.257 121.064 119.800 0.012 0.000 2.181 281 Q HA -0.194 4.148 4.340 0.004 0.000 0.205 281 Q C 1.760 177.801 176.000 0.069 0.000 0.980 281 Q CA 1.395 57.284 55.803 0.143 0.000 0.862 281 Q CB -0.419 28.384 28.738 0.108 0.000 0.905 281 Q HN 0.618 nan 8.270 nan 0.000 0.429 282 E N 0.925 121.121 120.200 -0.008 0.000 2.097 282 E HA -0.218 4.134 4.350 0.004 0.000 0.196 282 E C 1.766 178.339 176.600 -0.045 0.000 1.000 282 E CA 0.919 57.314 56.400 -0.009 0.000 0.804 282 E CB 0.174 29.866 29.700 -0.014 0.000 0.740 282 E HN 0.179 nan 8.360 nan 0.000 0.454 283 R N -0.275 120.128 120.500 -0.162 0.000 2.080 283 R HA -0.144 4.198 4.340 0.004 0.000 0.236 283 R C 2.453 178.606 176.300 -0.244 0.000 1.137 283 R CA 1.306 57.243 56.100 -0.272 0.000 0.943 283 R CB -1.129 28.860 30.300 -0.518 0.000 0.846 283 R HN 0.272 nan 8.270 nan 0.000 0.431 284 F N 1.620 121.536 119.950 -0.057 0.000 2.216 284 F HA -0.146 4.383 4.527 0.004 0.000 0.300 284 F C 2.675 178.492 175.800 0.029 0.000 1.085 284 F CA 1.066 59.058 58.000 -0.013 0.000 1.326 284 F CB -0.425 38.562 39.000 -0.021 0.000 1.027 284 F HN -0.016 nan 8.300 nan 0.000 0.497 285 Q N 0.010 119.918 119.800 0.180 0.000 2.079 285 Q HA -0.057 4.285 4.340 0.004 0.000 0.200 285 Q C 2.579 178.639 176.000 0.100 0.000 0.974 285 Q CA 1.394 57.276 55.803 0.132 0.000 0.840 285 Q CB -0.921 27.873 28.738 0.094 0.000 0.898 285 Q HN 0.402 nan 8.270 nan 0.000 0.430 286 A N 0.827 123.682 122.820 0.059 0.000 1.933 286 A HA -0.234 4.088 4.320 0.004 0.000 0.218 286 A C 2.063 179.683 177.584 0.060 0.000 1.175 286 A CA 1.727 53.788 52.037 0.041 0.000 0.628 286 A CB -0.566 18.437 19.000 0.005 0.000 0.814 286 A HN 0.441 nan 8.150 nan 0.000 0.444 287 Q N -0.545 119.303 119.800 0.079 0.000 2.119 287 Q HA -0.099 4.243 4.340 0.004 0.000 0.201 287 Q C 2.134 178.281 176.000 0.245 0.000 0.972 287 Q CA 1.402 57.286 55.803 0.135 0.000 0.847 287 Q CB -0.323 28.523 28.738 0.180 0.000 0.903 287 Q HN 0.602 nan 8.270 nan 0.000 0.433 288 A N 1.101 124.060 122.820 0.231 0.000 1.902 288 A HA -0.208 4.114 4.320 0.004 0.000 0.217 288 A C 1.680 179.380 177.584 0.194 0.000 1.181 288 A CA 1.722 53.898 52.037 0.232 0.000 0.623 288 A CB -0.547 18.560 19.000 0.178 0.000 0.818 288 A HN 0.457 nan 8.150 nan 0.000 0.443 289 D N -0.679 119.802 120.400 0.134 0.000 2.117 289 D HA -0.151 4.491 4.640 0.004 0.000 0.197 289 D C 2.108 178.462 176.300 0.090 0.000 0.987 289 D CA 1.541 55.599 54.000 0.098 0.000 0.829 289 D CB -0.263 40.577 40.800 0.066 0.000 0.961 289 D HN 0.378 nan 8.370 nan 0.000 0.460 290 R N 0.202 120.747 120.500 0.075 0.000 2.073 290 R HA -0.167 4.175 4.340 0.004 0.000 0.234 290 R C 2.124 178.440 176.300 0.028 0.000 1.134 290 R CA 1.307 57.412 56.100 0.009 0.000 0.952 290 R CB -1.164 29.106 30.300 -0.050 0.000 0.850 290 R HN 0.178 nan 8.270 nan 0.000 0.433 291 Y N 0.571 120.938 120.300 0.112 0.000 2.224 291 Y HA -0.145 4.408 4.550 0.004 0.000 0.289 291 Y C 2.241 178.258 175.900 0.195 0.000 1.146 291 Y CA 2.034 60.248 58.100 0.189 0.000 1.182 291 Y CB -0.680 37.879 38.460 0.164 0.000 0.983 291 Y HN 0.323 nan 8.280 nan 0.000 0.524 292 N N -0.041 118.827 118.700 0.280 0.000 2.084 292 N HA -0.202 4.540 4.740 0.004 0.000 0.190 292 N C 1.651 177.253 175.510 0.154 0.000 1.030 292 N CA 1.861 55.031 53.050 0.199 0.000 0.849 292 N CB -0.180 38.387 38.487 0.133 0.000 1.012 292 N HN 0.394 nan 8.380 nan 0.000 0.423 293 Q N -0.709 119.140 119.800 0.083 0.000 2.119 293 Q HA -0.105 4.237 4.340 0.004 0.000 0.201 293 Q C 1.898 177.848 176.000 -0.083 0.000 0.972 293 Q CA 0.930 56.737 55.803 0.006 0.000 0.847 293 Q CB -0.115 28.609 28.738 -0.022 0.000 0.903 293 Q HN 0.332 nan 8.270 nan 0.000 0.433 294 L N -0.514 120.635 121.223 -0.123 0.000 2.027 294 L HA -0.127 4.215 4.340 0.004 0.000 0.206 294 L C 1.790 178.234 176.870 -0.710 0.000 1.074 294 L CA 1.712 56.272 54.840 -0.465 0.000 0.745 294 L CB -0.335 41.481 42.059 -0.405 0.000 0.898 294 L HN 0.109 nan 8.230 nan 0.000 0.433 295 F N -0.388 119.424 119.950 -0.230 0.000 2.407 295 F HA -0.083 4.446 4.527 0.004 0.000 0.299 295 F C 2.466 178.321 175.800 0.091 0.000 1.097 295 F CA 0.913 58.904 58.000 -0.014 0.000 1.422 295 F CB -0.288 38.821 39.000 0.181 0.000 1.067 295 F HN 0.187 nan 8.300 nan 0.000 0.539 296 E N -0.006 120.295 120.200 0.168 0.000 2.072 296 E HA -0.206 4.146 4.350 0.004 0.000 0.191 296 E C 2.131 178.775 176.600 0.073 0.000 0.985 296 E CA 0.832 57.318 56.400 0.144 0.000 0.801 296 E CB -0.186 29.569 29.700 0.091 0.000 0.750 296 E HN 0.264 nan 8.360 nan 0.000 0.452 297 L N 0.249 121.435 121.223 -0.062 0.000 1.976 297 L HA -0.204 4.138 4.340 0.004 0.000 0.209 297 L C 1.946 178.829 176.870 0.022 0.000 1.071 297 L CA 1.779 56.567 54.840 -0.086 0.000 0.746 297 L CB -0.812 41.109 42.059 -0.229 0.000 0.890 297 L HN 0.144 nan 8.230 nan 0.000 0.432 298 Y N 0.504 120.746 120.300 -0.097 0.000 2.193 298 Y HA -0.273 4.279 4.550 0.003 0.000 0.285 298 Y C 2.780 178.805 175.900 0.208 0.000 1.166 298 Y CA 1.626 59.650 58.100 -0.128 0.000 1.181 298 Y CB -1.008 37.160 38.460 -0.486 0.000 0.976 298 Y HN 0.449 nan 8.280 nan 0.000 0.520 299 E N -0.002 120.461 120.200 0.437 0.000 2.072 299 E HA -0.213 4.139 4.350 0.004 0.000 0.191 299 E C 2.239 178.982 176.600 0.239 0.000 0.985 299 E CA 0.920 57.556 56.400 0.395 0.000 0.801 299 E CB -0.087 29.831 29.700 0.363 0.000 0.750 299 E HN 0.576 nan 8.360 nan 0.000 0.452 300 E N 0.297 120.599 120.200 0.171 0.000 2.160 300 E HA -0.189 4.163 4.350 0.004 0.000 0.195 300 E C 1.255 177.919 176.600 0.106 0.000 0.991 300 E CA 0.859 57.324 56.400 0.109 0.000 0.810 300 E CB 0.079 29.819 29.700 0.067 0.000 0.742 300 E HN 0.300 nan 8.360 nan 0.000 0.466 301 L N 1.510 122.812 121.223 0.132 0.000 2.818 301 L HA 0.094 4.436 4.340 0.004 0.000 0.243 301 L C 1.031 177.992 176.870 0.151 0.000 1.185 301 L CA -0.107 54.799 54.840 0.111 0.000 0.988 301 L CB 0.255 42.358 42.059 0.074 0.000 1.292 301 L HN 0.076 nan 8.230 nan 0.000 0.519 302 D N 0.994 121.526 120.400 0.220 0.000 2.389 302 D HA -0.197 4.445 4.640 0.004 0.000 0.221 302 D C 1.706 178.112 176.300 0.177 0.000 0.974 302 D CA 1.121 55.288 54.000 0.278 0.000 0.923 302 D CB 0.273 41.218 40.800 0.242 0.000 0.892 302 D HN 0.276 nan 8.370 nan 0.000 0.518 303 A N 0.243 123.137 122.820 0.124 0.000 2.067 303 A HA -0.044 4.278 4.320 0.004 0.000 0.217 303 A C 1.428 179.067 177.584 0.092 0.000 1.156 303 A CA 0.930 53.023 52.037 0.094 0.000 0.683 303 A CB 0.165 19.208 19.000 0.071 0.000 0.808 303 A HN 0.134 nan 8.150 nan 0.000 0.455 304 D N -1.355 119.103 120.400 0.096 0.000 2.503 304 D HA 0.225 4.867 4.640 0.004 0.000 0.218 304 D C -0.386 175.968 176.300 0.089 0.000 1.183 304 D CA 0.038 54.091 54.000 0.089 0.000 0.827 304 D CB 0.713 41.561 40.800 0.079 0.000 1.034 304 D HN 0.276 nan 8.370 nan 0.000 0.510 305 L N 1.929 123.209 121.223 0.095 0.000 2.319 305 L HA 0.169 4.511 4.340 0.004 0.000 0.281 305 L C 1.065 178.012 176.870 0.127 0.000 1.005 305 L CA -0.104 54.757 54.840 0.034 0.000 0.828 305 L CB 1.716 43.723 42.059 -0.088 0.000 1.227 305 L HN -0.168 nan 8.230 nan 0.000 0.415 306 S N 1.257 117.017 115.700 0.100 0.000 2.497 306 S HA 0.148 4.620 4.470 0.004 0.000 0.218 306 S C 0.507 175.194 174.600 0.145 0.000 1.023 306 S CA -0.168 58.127 58.200 0.158 0.000 0.913 306 S CB 0.486 63.782 63.200 0.160 0.000 0.800 306 S HN 0.490 nan 8.310 nan 0.000 0.505 307 S N -0.205 115.484 115.700 -0.018 0.000 2.537 307 S HA 0.650 5.122 4.470 0.004 0.000 0.270 307 S C -1.933 172.467 174.600 -0.334 0.000 1.142 307 S CA -0.512 57.646 58.200 -0.070 0.000 0.870 307 S CB 1.917 65.079 63.200 -0.063 0.000 1.112 307 S HN 0.219 nan 8.310 nan 0.000 0.466 308 V N 3.715 123.433 119.914 -0.326 0.000 2.488 308 V HA 0.521 4.644 4.120 0.004 0.000 0.293 308 V C -0.512 175.417 176.094 -0.274 0.000 1.027 308 V CA -0.433 61.548 62.300 -0.531 0.000 0.862 308 V CB 1.628 32.923 31.823 -0.879 0.000 1.008 308 V HN 0.938 nan 8.190 nan 0.000 0.428 309 T N 5.382 119.785 114.554 -0.252 0.000 2.797 309 T HA 0.663 5.015 4.350 0.004 0.000 0.279 309 T C -0.530 174.145 174.700 -0.042 0.000 0.991 309 T CA -0.213 61.849 62.100 -0.064 0.000 0.979 309 T CB 0.985 69.848 68.868 -0.009 0.000 0.943 309 T HN 0.238 nan 8.240 nan 0.000 0.444 310 F N 1.239 121.327 119.950 0.230 0.000 2.384 310 F HA 0.287 4.816 4.527 0.004 0.000 0.338 310 F C 0.793 176.788 175.800 0.325 0.000 1.103 310 F CA -0.837 57.367 58.000 0.339 0.000 1.157 310 F CB 0.921 40.124 39.000 0.339 0.000 1.167 310 F HN 0.610 nan 8.300 nan 0.000 0.529 311 W N 4.661 126.235 121.300 0.457 0.000 1.992 311 W HA 0.433 5.096 4.660 0.004 0.000 0.449 311 W C 0.036 176.813 176.519 0.430 0.000 0.617 311 W CA 0.218 57.752 57.345 0.315 0.000 2.341 311 W CB -0.361 29.290 29.460 0.318 0.000 1.156 311 W HN 0.664 nan 8.180 nan 0.000 0.538 312 G N 0.162 108.977 108.800 0.025 0.000 2.359 312 G HA2 0.021 3.983 3.960 0.004 0.000 0.293 312 G HA3 0.021 3.983 3.960 0.004 0.000 0.293 312 G C -0.415 174.019 174.900 -0.777 0.000 1.300 312 G CA -0.683 44.252 45.100 -0.276 0.000 0.888 312 G HN 0.082 nan 8.290 nan 0.000 0.541 313 I N 0.305 120.472 120.570 -0.671 0.000 3.341 313 I HA 0.552 4.724 4.170 0.004 0.000 0.243 313 I C 1.322 177.243 176.117 -0.327 0.000 1.094 313 I CA 0.666 61.699 61.300 -0.444 0.000 1.507 313 I CB 0.186 38.084 38.000 -0.171 0.000 1.441 313 I HN 0.758 nan 8.210 nan 0.000 0.465 314 A N 0.222 123.028 122.820 -0.023 0.000 2.430 314 A HA 0.369 4.691 4.320 0.004 0.000 0.300 314 A C -0.305 177.565 177.584 0.477 0.000 1.124 314 A CA -0.437 51.750 52.037 0.249 0.000 0.766 314 A CB 0.855 19.909 19.000 0.090 0.000 1.328 314 A HN 0.213 nan 8.150 nan 0.000 0.424 315 D N 0.957 121.617 120.400 0.435 0.000 2.389 315 D HA -0.154 4.488 4.640 0.004 0.000 0.221 315 D C 1.412 177.807 176.300 0.157 0.000 0.974 315 D CA 1.475 55.666 54.000 0.318 0.000 0.923 315 D CB 0.041 40.959 40.800 0.197 0.000 0.892 315 D HN 0.645 nan 8.370 nan 0.000 0.518 316 N N -0.138 118.604 118.700 0.070 0.000 2.409 316 N HA -0.172 4.570 4.740 0.004 0.000 0.179 316 N C 0.165 175.800 175.510 0.208 0.000 1.032 316 N CA 0.588 53.665 53.050 0.045 0.000 0.898 316 N CB -0.170 38.275 38.487 -0.070 0.000 0.971 316 N HN 0.266 nan 8.380 nan 0.000 0.441 317 H N -0.554 118.633 119.070 0.195 0.000 2.991 317 H HA 0.447 5.006 4.556 0.004 0.000 0.304 317 H C -1.621 173.928 175.328 0.368 0.000 1.040 317 H CA -0.408 55.777 56.048 0.229 0.000 1.410 317 H CB 1.007 30.868 29.762 0.165 0.000 1.529 317 H HN 0.017 nan 8.280 nan 0.000 0.509 318 T N 5.167 119.778 114.554 0.094 0.000 3.105 318 T HA 0.065 4.418 4.350 0.004 0.000 0.321 318 T C 0.369 175.211 174.700 0.237 0.000 1.135 318 T CA -0.626 61.641 62.100 0.278 0.000 1.053 318 T CB 0.329 69.357 68.868 0.268 0.000 1.133 318 T HN 0.716 nan 8.240 nan 0.000 0.463 319 W N 5.852 127.224 121.300 0.120 0.000 2.611 319 W HA 0.063 4.725 4.660 0.003 0.000 0.251 319 W C 0.708 177.311 176.519 0.140 0.000 1.265 319 W CA 0.203 57.629 57.345 0.135 0.000 1.295 319 W CB -1.185 28.420 29.460 0.241 0.000 1.129 319 W HN 0.628 nan 8.180 nan 0.000 0.630 320 L N 0.989 122.050 121.223 -0.269 0.000 2.275 320 L HA -0.162 4.180 4.340 0.004 0.000 0.215 320 L C 2.073 178.878 176.870 -0.109 0.000 1.119 320 L CA 1.313 55.923 54.840 -0.382 0.000 0.790 320 L CB -0.720 41.236 42.059 -0.171 0.000 0.919 320 L HN -0.161 nan 8.230 nan 0.000 0.443 321 D N 0.072 120.475 120.400 0.005 0.000 2.183 321 D HA -0.149 4.493 4.640 0.004 0.000 0.203 321 D C 1.737 178.059 176.300 0.038 0.000 0.969 321 D CA 0.959 54.993 54.000 0.057 0.000 0.842 321 D CB -0.023 40.833 40.800 0.092 0.000 0.957 321 D HN 0.304 nan 8.370 nan 0.000 0.484 322 D N 0.625 121.047 120.400 0.038 0.000 2.117 322 D HA -0.092 4.550 4.640 0.004 0.000 0.198 322 D C 2.159 178.478 176.300 0.031 0.000 0.982 322 D CA 0.650 54.683 54.000 0.055 0.000 0.828 322 D CB -0.059 40.811 40.800 0.116 0.000 0.967 322 D HN 0.168 nan 8.370 nan 0.000 0.464 323 R N 0.875 121.360 120.500 -0.025 0.000 2.081 323 R HA -0.036 4.306 4.340 0.004 0.000 0.235 323 R C 2.399 178.748 176.300 0.081 0.000 1.131 323 R CA 1.290 57.414 56.100 0.041 0.000 0.960 323 R CB -0.305 29.945 30.300 -0.084 0.000 0.856 323 R HN 0.091 nan 8.270 nan 0.000 0.436 324 A N 1.052 123.877 122.820 0.009 0.000 1.883 324 A HA -0.202 4.120 4.320 0.004 0.000 0.217 324 A C 2.092 179.660 177.584 -0.027 0.000 1.186 324 A CA 1.467 53.484 52.037 -0.032 0.000 0.624 324 A CB -0.430 18.569 19.000 -0.003 0.000 0.822 324 A HN 0.215 nan 8.150 nan 0.000 0.444 325 R N -0.836 119.661 120.500 -0.005 0.000 2.073 325 R HA -0.167 4.176 4.340 0.004 0.000 0.234 325 R C 2.349 178.616 176.300 -0.054 0.000 1.134 325 R CA 1.559 57.646 56.100 -0.022 0.000 0.952 325 R CB -0.337 29.962 30.300 -0.001 0.000 0.850 325 R HN 0.809 nan 8.270 nan 0.000 0.433 326 E N -0.110 120.055 120.200 -0.059 0.000 2.130 326 E HA -0.230 4.122 4.350 0.004 0.000 0.196 326 E C 0.843 177.220 176.600 -0.371 0.000 0.998 326 E CA 1.450 57.729 56.400 -0.201 0.000 0.806 326 E CB 0.008 29.572 29.700 -0.227 0.000 0.738 326 E HN 0.436 nan 8.360 nan 0.000 0.459 327 Y N -0.480 119.715 120.300 -0.175 0.000 2.457 327 Y HA 0.237 4.789 4.550 0.003 0.000 0.263 327 Y C 0.494 176.265 175.900 -0.213 0.000 1.164 327 Y CA 0.010 57.975 58.100 -0.225 0.000 1.274 327 Y CB 0.685 38.942 38.460 -0.339 0.000 1.097 327 Y HN -0.010 nan 8.280 nan 0.000 0.523 328 N N 0.704 119.356 118.700 -0.081 0.000 2.610 328 N HA 0.074 4.816 4.740 0.004 0.000 0.307 328 N C -1.032 174.423 175.510 -0.091 0.000 1.813 328 N CA 0.112 53.097 53.050 -0.108 0.000 0.901 328 N CB 0.323 38.722 38.487 -0.147 0.000 1.354 328 N HN 0.227 nan 8.380 nan 0.000 0.491 329 D N 0.252 120.596 120.400 -0.093 0.000 2.811 329 D HA -0.197 4.445 4.640 0.004 0.000 0.231 329 D C 1.111 177.375 176.300 -0.060 0.000 1.157 329 D CA 1.448 55.401 54.000 -0.078 0.000 0.716 329 D CB -1.118 39.642 40.800 -0.066 0.000 1.077 329 D HN 0.659 nan 8.370 nan 0.000 0.428 330 G N -2.544 106.221 108.800 -0.059 0.000 2.175 330 G HA2 -0.203 3.760 3.960 0.004 0.000 0.244 330 G HA3 -0.203 3.760 3.960 0.004 0.000 0.244 330 G C 0.220 175.109 174.900 -0.019 0.000 0.982 330 G CA 0.032 45.111 45.100 -0.036 0.000 0.641 330 G HN 0.737 nan 8.290 nan 0.000 0.527 331 V N 0.140 120.038 119.914 -0.027 0.000 2.577 331 V HA 0.901 5.023 4.120 0.004 0.000 0.303 331 V C 0.433 176.515 176.094 -0.021 0.000 1.042 331 V CA 0.209 62.503 62.300 -0.009 0.000 0.872 331 V CB 1.556 33.375 31.823 -0.006 0.000 0.998 331 V HN 1.606 nan 8.190 nan 0.000 0.423 332 G N 3.508 112.315 108.800 0.012 0.000 2.429 332 G HA2 0.560 4.522 3.960 0.004 0.000 0.300 332 G HA3 0.560 4.522 3.960 0.004 0.000 0.300 332 G C -2.032 172.923 174.900 0.092 0.000 1.598 332 G CA -0.790 44.318 45.100 0.013 0.000 0.863 332 G HN 0.688 nan 8.290 nan 0.000 0.614 333 K N 0.803 121.306 120.400 0.172 0.000 2.482 333 K HA 0.628 4.950 4.320 0.004 0.000 0.251 333 K C -1.376 175.430 176.600 0.342 0.000 0.936 333 K CA -0.736 55.696 56.287 0.242 0.000 0.791 333 K CB 2.309 34.970 32.500 0.268 0.000 1.213 333 K HN 0.471 nan 8.250 nan 0.000 0.428 334 D N 1.620 122.193 120.400 0.289 0.000 2.449 334 D HA 0.740 5.382 4.640 0.004 0.000 0.250 334 D C -1.277 175.143 176.300 0.199 0.000 1.050 334 D CA -0.484 53.651 54.000 0.225 0.000 1.024 334 D CB 1.996 42.894 40.800 0.164 0.000 1.218 334 D HN 0.544 nan 8.370 nan 0.000 0.566 335 A N 1.476 124.363 122.820 0.112 0.000 3.124 335 A HA 0.328 4.650 4.320 0.004 0.000 0.295 335 A C -2.270 175.381 177.584 0.112 0.000 1.199 335 A CA -0.739 51.455 52.037 0.262 0.000 0.845 335 A CB 1.127 20.451 19.000 0.540 0.000 1.381 335 A HN 0.340 nan 8.150 nan 0.000 0.537 336 P HA 0.057 nan 4.420 nan 0.000 0.231 336 P C 0.239 177.512 177.300 -0.045 0.000 1.168 336 P CA 0.680 63.669 63.100 -0.186 0.000 0.779 336 P CB 0.086 31.545 31.700 -0.401 0.000 0.844 337 F N 0.176 120.282 119.950 0.260 0.000 2.362 337 F HA 0.188 4.718 4.527 0.004 0.000 0.340 337 F C 2.044 177.730 175.800 -0.190 0.000 1.088 337 F CA -0.965 57.063 58.000 0.046 0.000 1.096 337 F CB -0.550 38.447 39.000 -0.004 0.000 1.486 337 F HN -0.398 nan 8.300 nan 0.000 0.500 338 V N -2.311 117.367 119.914 -0.393 0.000 3.647 338 V HA 0.299 4.421 4.120 0.004 0.000 0.279 338 V C -0.575 175.097 176.094 -0.704 0.000 1.314 338 V CA 0.354 62.239 62.300 -0.691 0.000 1.125 338 V CB -1.286 29.918 31.823 -1.032 0.000 0.907 338 V HN 0.347 nan 8.190 nan 0.000 0.434 339 F N 2.477 122.386 119.950 -0.068 0.000 2.518 339 F HA 0.662 5.191 4.527 0.004 0.000 0.323 339 F C 0.162 175.935 175.800 -0.045 0.000 1.129 339 F CA -2.147 55.791 58.000 -0.103 0.000 0.920 339 F CB 1.193 40.144 39.000 -0.083 0.000 1.160 339 F HN 0.152 nan 8.300 nan 0.000 0.440 340 D N 3.214 123.646 120.400 0.053 0.000 2.393 340 D HA 0.182 4.824 4.640 0.004 0.000 0.246 340 D C -2.103 174.045 176.300 -0.253 0.000 1.275 340 D CA -1.973 51.971 54.000 -0.093 0.000 0.979 340 D CB 0.146 40.859 40.800 -0.145 0.000 1.101 340 D HN 0.179 nan 8.370 nan 0.000 0.505 341 P HA -0.124 nan 4.420 nan 0.000 0.218 341 P C 0.423 177.422 177.300 -0.502 0.000 1.146 341 P CA 1.186 64.009 63.100 -0.462 0.000 0.813 341 P CB 0.047 31.430 31.700 -0.528 0.000 0.778 342 N N -2.456 116.034 118.700 -0.348 0.000 2.270 342 N HA 0.046 4.788 4.740 0.004 0.000 0.198 342 N C -0.330 175.173 175.510 -0.012 0.000 1.117 342 N CA 0.074 53.026 53.050 -0.163 0.000 0.845 342 N CB 0.021 38.520 38.487 0.021 0.000 0.980 342 N HN 0.129 nan 8.380 nan 0.000 0.486 343 Y N -0.713 119.602 120.300 0.025 0.000 4.569 343 Y HA -0.253 4.300 4.550 0.004 0.000 0.237 343 Y C 0.112 175.930 175.900 -0.136 0.000 1.090 343 Y CA 0.158 58.221 58.100 -0.061 0.000 2.052 343 Y CB -2.422 36.010 38.460 -0.047 0.000 1.621 343 Y HN 0.039 nan 8.280 nan 0.000 0.682 344 R N 0.641 121.136 120.500 -0.008 0.000 2.368 344 R HA 0.613 4.956 4.340 0.004 0.000 0.302 344 R C 0.374 176.612 176.300 -0.104 0.000 1.002 344 R CA -0.524 55.491 56.100 -0.141 0.000 0.929 344 R CB 1.542 31.718 30.300 -0.207 0.000 1.073 344 R HN 0.106 nan 8.270 nan 0.000 0.464 345 V N 0.101 119.897 119.914 -0.197 0.000 2.901 345 V HA 0.080 4.202 4.120 0.004 0.000 0.307 345 V C 0.135 176.093 176.094 -0.227 0.000 1.084 345 V CA -0.061 62.077 62.300 -0.270 0.000 1.184 345 V CB 0.224 31.594 31.823 -0.756 0.000 0.941 345 V HN 0.669 nan 8.190 nan 0.000 0.493 346 K N 3.315 123.573 120.400 -0.237 0.000 2.280 346 K HA 0.486 4.808 4.320 0.004 0.000 0.234 346 K C -1.952 174.590 176.600 -0.096 0.000 1.028 346 K CA -1.833 54.353 56.287 -0.168 0.000 0.882 346 K CB 1.364 33.767 32.500 -0.161 0.000 1.194 346 K HN 0.307 nan 8.250 nan 0.000 0.458 347 P HA -0.239 nan 4.420 nan 0.000 0.216 347 P C 0.729 178.095 177.300 0.111 0.000 1.150 347 P CA 1.442 64.642 63.100 0.167 0.000 0.843 347 P CB 0.118 31.917 31.700 0.166 0.000 0.787 348 A N -1.208 121.626 122.820 0.023 0.000 1.933 348 A HA -0.220 4.102 4.320 0.004 0.000 0.218 348 A C 2.082 179.519 177.584 -0.245 0.000 1.175 348 A CA 1.402 53.400 52.037 -0.065 0.000 0.628 348 A CB -1.816 17.097 19.000 -0.146 0.000 0.814 348 A HN 0.166 nan 8.150 nan 0.000 0.444 349 F N -0.514 119.148 119.950 -0.479 0.000 2.069 349 F HA -0.241 4.288 4.527 0.004 0.000 0.298 349 F C 2.052 177.631 175.800 -0.368 0.000 1.113 349 F CA 2.015 59.650 58.000 -0.610 0.000 1.214 349 F CB -0.662 37.836 39.000 -0.837 0.000 0.978 349 F HN 0.419 nan 8.300 nan 0.000 0.474 350 W N 0.546 121.779 121.300 -0.111 0.000 2.342 350 W HA -0.190 4.472 4.660 0.004 0.000 0.297 350 W C 2.370 178.766 176.519 -0.205 0.000 1.213 350 W CA 0.640 57.897 57.345 -0.146 0.000 1.251 350 W CB -0.452 29.022 29.460 0.023 0.000 1.136 350 W HN -0.179 nan 8.180 nan 0.000 0.526 351 R N 0.671 121.209 120.500 0.063 0.000 2.237 351 R HA -0.064 4.278 4.340 0.004 0.000 0.219 351 R C 1.665 177.950 176.300 -0.024 0.000 1.080 351 R CA 1.364 57.490 56.100 0.042 0.000 0.995 351 R CB -1.078 29.274 30.300 0.086 0.000 0.875 351 R HN 0.526 nan 8.270 nan 0.000 0.462 352 I N -3.564 116.891 120.570 -0.191 0.000 4.082 352 I HA 0.212 4.384 4.170 0.004 0.000 0.337 352 I C 1.338 177.328 176.117 -0.213 0.000 1.352 352 I CA 0.046 61.237 61.300 -0.182 0.000 1.097 352 I CB 0.247 37.954 38.000 -0.487 0.000 1.048 352 I HN -0.207 nan 8.210 nan 0.000 0.393 353 I N 2.063 122.404 120.570 -0.381 0.000 3.081 353 I HA 0.082 4.255 4.170 0.004 0.000 0.274 353 I C 0.955 176.967 176.117 -0.175 0.000 1.178 353 I CA 0.466 61.535 61.300 -0.384 0.000 1.460 353 I CB -0.113 37.496 38.000 -0.652 0.000 1.137 353 I HN 0.442 nan 8.210 nan 0.000 0.443 354 D N 0.000 120.349 120.400 -0.086 0.000 6.856 354 D HA 0.000 4.642 4.640 0.004 0.000 0.175 354 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 354 D CB 0.000 40.809 40.800 0.014 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683